Molecular Structure Laboratory/Idealized Geometry Database/tert-butyl(methoxy)dimethylsilane

tert-butyl(methoxy)dimethylsilane



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 10, 2016
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented with and without H atoms

FRAG 17
Si1 14 0.061820 -0.580115 -0.000005
O2 8 1.706201 -0.219668 0.000001
C3 6 2.753244 -1.173932 -0.030001
C4 6 -0.378693 -1.558479 1.560378
C5 6 -0.361603 -1.636415 -1.513606
C6 6 -0.792319 1.129823 -0.048105
C7 6 -0.376871 1.955341 1.190239
C8 6 -0.362925 1.891639 -1.322008
C9 6 -2.328188 0.962053 -0.052376
H10 1 2.714483 -1.791607 -0.939115
H11 1 3.705217 -0.632817 -0.021573
H12 1 2.724406 -1.836878 0.847030
H13 1 -1.453696 -1.774939 1.605174
H14 1 0.143854 -2.523631 1.583381
H15 1 -0.108703 -1.014021 2.473175
H16 1 -0.081332 -1.138837 -2.449764
H17 1 0.160890 -2.601348 -1.481863
H18 1 -1.436103 -1.855165 -1.559319
H19 1 0.709077 2.095863 1.234825
H20 1 -0.843589 2.951516 1.155658
H21 1 -0.694774 1.480173 2.127181
H22 1 -0.670552 1.369512 -2.237134
H23 1 -0.829714 2.888157 -1.343133
H24 1 0.723491 2.030021 -1.361610
H25 1 -2.691821 0.447234 0.846368
H26 1 -2.816714 1.947625 -0.080076
H27 1 -2.681973 0.402249 -0.927855
FEND

FRAG 17
Si1 14 0.061820 -0.580115 -0.000005
O2 8 1.706201 -0.219668 0.000001
C3 6 2.753244 -1.173932 -0.030001
C4 6 -0.378693 -1.558479 1.560378
C5 6 -0.361603 -1.636415 -1.513606
C6 6 -0.792319 1.129823 -0.048105
C7 6 -0.376871 1.955341 1.190239
C8 6 -0.362925 1.891639 -1.322008
C9 6 -2.328188 0.962053 -0.052376
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 173
Si1 14 0.06182 -0.58012 -0.00001 11.00000 0.05
O2 4 1.70620 -0.21967 0.00000 11.00000 0.05
C3 1 2.75324 -1.17393 -0.03000 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
C7 1 0.00000 0.00000 0.00000 11.00000 0.05
C8 1 0.00000 0.00000 0.00000 11.00000 0.05
C9 1 0.00000 0.00000 0.00000 11.00000 0.05
H10 2 0.00000 0.00000 0.00000 11.00000 -1.50
H11 2 0.00000 0.00000 0.00000 11.00000 -1.50
H12 2 0.00000 0.00000 0.00000 11.00000 -1.50
H13 2 0.00000 0.00000 0.00000 11.00000 -1.50
H14 2 0.00000 0.00000 0.00000 11.00000 -1.50
H15 2 0.00000 0.00000 0.00000 11.00000 -1.50
H16 2 0.00000 0.00000 0.00000 11.00000 -1.50
H17 2 0.00000 0.00000 0.00000 11.00000 -1.50
H18 2 0.00000 0.00000 0.00000 11.00000 -1.50
H19 2 0.00000 0.00000 0.00000 11.00000 -1.50
H20 2 0.00000 0.00000 0.00000 11.00000 -1.50
H21 2 0.00000 0.00000 0.00000 11.00000 -1.50
H22 2 0.00000 0.00000 0.00000 11.00000 -1.50
H23 2 0.00000 0.00000 0.00000 11.00000 -1.50
H24 2 0.00000 0.00000 0.00000 11.00000 -1.50
H25 2 0.00000 0.00000 0.00000 11.00000 -1.50
H26 2 0.00000 0.00000 0.00000 11.00000 -1.50
H27 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0
AFIX 0

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
Si1 O2 1.6834
Si1 C3 2.7563
Si1 C4 1.8937
Si1 C5 1.8937
Si1 C6 1.9120
Si1 C7 2.8351
Si1 C8 2.8351
Si1 C9 2.8448
Si1 H13 2.5102
Si1 H14 2.5082
Si1 H15 2.5167
Si1 H16 2.5167
Si1 H17 2.5082
Si1 H18 2.5102
O2 C3 1.4170
O2 C4 2.9281
O2 C5 2.9281
O2 C6 2.8401
O2 H10 2.0904
O2 H11 2.0414
O2 H12 2.0904
O2 H19 2.8073
O2 H24 2.8073
C3 H10 1.0998
C3 H11 1.0950
C3 H12 1.0998
C4 H13 1.0975
C4 H14 1.0978
C4 H15 1.0966
C5 H16 1.0966
C5 H17 1.0978
C5 H18 1.0975
C6 C7 1.5452
C6 C8 1.5452
C6 C9 1.5450
C6 H19 2.1985
C6 H20 2.1841
C6 H21 2.2055
C6 H22 2.2055
C6 H23 2.1841
C6 H24 2.1985
C6 H25 2.2077
C6 H26 2.1836
C6 H27 2.2077
C7 C8 2.5131
C7 C9 2.5176
C7 H19 1.0959
C7 H20 1.1006
C7 H21 1.0976
C7 H23 2.7374
C7 H24 2.7800
C7 H25 2.7842
C7 H26 2.7507
C8 C9 2.5176
C8 H19 2.7800
C8 H20 2.7374
C8 H22 1.0976
C8 H23 1.1006
C8 H24 1.0959
C8 H26 2.7507
C8 H27 2.7842
C9 H20 2.7607
C9 H21 2.7725
C9 H22 2.7725
C9 H23 2.7607
C9 H25 1.0977
C9 H26 1.1004
C9 H27 1.0977
H10 H11 1.7794
H10 H12 1.7867
H10 H17 2.7333
H11 H12 1.7794
H12 H14 2.7700
H13 H14 1.7644
H13 H15 1.7724
H13 H25 2.6546
H14 H15 1.7704
H15 H21 2.5854
H16 H17 1.7704
H16 H18 1.7724
H16 H22 2.5854
H17 H18 1.7644
H18 H27 2.6546
H19 H20 1.7746
H19 H21 1.7737
H19 H24 2.5973
H20 H21 1.7694
H20 H23 2.4996
H20 H26 2.5354
H21 H25 2.5876
H22 H23 1.7694
H22 H24 1.7737
H22 H27 2.5876
H23 H24 1.7746
H23 H26 2.5354
H25 H26 1.7678
H25 H27 1.7748
H26 H27 1.7678


Copyright © 2016 Molecular Structure Laboratory.