Molecular Structure Laboratory/Idealized Geometry Database/tertbutyl-dimethyl-silanol

tertbutyl-dimethyl-silanol, C5H16OSi


Symmetry: Cs
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d)
Date: January 25, 2013
Contributor: Ilia A. Guzei
toluene

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

FRAG 17
Si1 14 0.808291 0.000043 0.060258
O2 8 1.107289 0.000265 1.718422
C3 6 1.576566 -1.533529 -0.725274
C4 6 1.576502 1.533444 -0.725671
C5 6 -1.096773 0.000008 -0.057622
C6 6 -1.540422 -0.000571 -1.535855
C7 6 -1.659341 1.256245 0.641959
C8 6 -1.659372 -1.255654 0.642965
H9 1 2.012036 0.000318 2.036727
H10 1 1.378761 -1.576960 -1.800871
H11 1 2.664344 -1.530561 -0.597502
H12 1 1.193694 -2.453168 -0.274707
H13 1 2.664358 1.530191 -0.598582
H14 1 1.378032 1.576995 -1.801142
H15 1 1.194138 2.453152 -0.274811
H16 1 -1.184803 -0.885609 -2.072927
H17 1 -2.635634 -0.000547 -1.600925
H18 1 -1.184727 0.883997 -2.073652
H19 1 -2.756167 1.247279 0.606985
H20 1 -1.357817 1.299856 1.691619
H21 1 -1.326887 2.179093 0.156714
H22 1 -2.756197 -1.246708 0.607948
H23 1 -1.326914 -2.178909 0.158495
H24 1 -1.357872 -1.298404 1.692666
FEND

FRAG 17
Si1 14 0.808291 0.000043 0.060258
O2 8 1.107289 0.000265 1.718422
C3 6 1.576566 -1.533529 -0.725274
C4 6 1.576502 1.533444 -0.725671
C5 6 -1.096773 0.000008 -0.057622
C6 6 -1.540422 -0.000571 -1.535855
C7 6 -1.659341 1.256245 0.641959
C8 6 -1.659372 -1.255654 0.642965
FEND

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

AFIX 176
Si1 14 0.80829 0.00004 0.06026 11.00000 0.05
O2 4 1.10729 0.00026 1.71842 11.00000 0.05
C3 1 1.57657 -1.53353 -0.72527 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
H9 2 0.00000 0.00000 0.00000 11.00000 -1.50
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
AFIX 0

AFIX 176
Si1 14 0.80829 0.00004 0.06026 11.00000 0.05
O2 4 1.10729 0.00026 1.71842 11.00000 0.05
C3 1 1.57657 -1.53353 -0.72527 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
AFIX 0

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
Si1 O2 1.6849
Si1 C3 1.8866
Si1 C4 1.8866
Si1 C5 1.9087
Si1 C6 2.8397
Si1 C7 2.8294
Si1 C8 2.8294
Si1 H9 2.3142
Si1 H10 2.5052
Si1 H11 2.4941
Si1 H12 2.5058
Si1 H13 2.4941
Si1 H14 2.5052
Si1 H15 2.5058
O2 C3 2.9231
O2 C4 2.9231
O2 C5 2.8306
O2 H9 0.9591
O2 H20 2.7868
O2 H24 2.7864
C3 H10 1.0945
C3 H11 1.0953
C3 H12 1.0933
C4 H13 1.0953
C4 H14 1.0945
C4 H15 1.0933
C5 C6 1.5434
C5 C7 1.5440
C5 C8 1.5440
C5 H16 2.2031
C5 H17 2.1794
C5 H18 2.2031
C5 H19 2.1797
C5 H20 2.1949
C5 H21 2.2017
C5 H22 2.1797
C5 H23 2.2017
C5 H24 2.1949
C6 C7 2.5173
C6 C8 2.5173
C6 H16 1.0946
C6 H17 1.0971
C6 H18 1.0946
C6 H19 2.7617
C6 H21 2.7679
C6 H22 2.7617
C6 H23 2.7680
C7 C8 2.5119
C7 H17 2.7501
C7 H18 2.7818
C7 H19 1.0974
C7 H20 1.0930
C7 H21 1.0944
C7 H22 2.7330
C7 H24 2.7787
C8 H16 2.7818
C8 H17 2.7502
C8 H19 2.7329
C8 H20 2.7787
C8 H22 1.0974
C8 H23 1.0944
C8 H24 1.0930
H10 H11 1.7615
H10 H12 1.7695
H10 H16 2.6691
H11 H12 1.7658
H12 H23 2.5722
H13 H14 1.7615
H13 H15 1.7659
H14 H15 1.7695
H14 H18 2.6688
H15 H21 2.5723
H16 H17 1.7638
H16 H18 1.7696
H16 H23 2.5830
H17 H18 1.7638
H17 H19 2.5390
H17 H22 2.5390
H18 H21 2.5830
H19 H20 1.7705
H19 H21 1.7646
H19 H22 2.4940
H20 H21 1.7692
H20 H24 2.5983
H22 H23 1.7646
H22 H24 1.7705
H23 H24 1.7692

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