Molecular Structure Laboratory/Idealized Geometry Database/tetrahydrofuran twisted

Tetrahydrofuran, C4H8O


Symmetry: C2, twisted conformation
Optimization program: Gaussian03
Level of theory: pbepbe/6-31+G(d)
Date: June 10, 2011
Contributor: Ilia A. Guzei

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

FRAG 17
O1 4 -0.003710  0.000000  1.441402
C1 1 -0.002764 -0.001391 -0.001857
H1 2 -0.320629 -1.001889 -0.362921
H2 2 -0.740854  0.743677 -0.348958
C2 1  1.435685  0.314127 -0.434685
H3 2  1.599853  1.406790 -0.467469
H4 2  1.683803 -0.100464 -1.426413
C3 1  2.245871 -0.314127  0.712741
H5 2  3.263455  0.100464  0.810770
H6 2  2.331698 -1.406790  0.569007
C4 1  1.356670  0.001391  1.923443
H7 2  1.590559  1.001889  2.343801
H8 2  1.436789 -0.743677  2.735131
FEND  

FRAG 17
O1 4 -0.003710  0.000000  1.441402
C1 1 -0.002764 -0.001391 -0.001857
C2 1  1.435685  0.314127 -0.434685
C3 1  2.245871 -0.314127  0.712741
C4 1  1.356670  0.001391  1.923443
FEND  

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

AFIX 176
O1 4 -0.00371  0.00000  1.44140 11.00000  0.05
C1 1 -0.00276 -0.00139 -0.00186 11.00000  0.05
H1 2  0.00000  0.00000  0.00000 11.00000 -1.50
H2 2  0.00000  0.00000  0.00000 11.00000 -1.50
C2 1  0.00000  0.00000  0.00000 11.00000  0.05
H3 2  0.00000  0.00000  0.00000 11.00000 -1.50
H4 2  0.00000  0.00000  0.00000 11.00000 -1.50
C3 1  0.00000  0.00000  0.00000 11.00000  0.05
H5 2  0.00000  0.00000  0.00000 11.00000 -1.50
H6 2  0.00000  0.00000  0.00000 11.00000 -1.50
C4 1  1.35667  0.00139  1.92344 11.00000  0.05
H7 2  0.00000  0.00000  0.00000 11.00000 -1.50
H8 2  0.00000  0.00000  0.00000 11.00000 -1.50
AFIX 0 

AFIX 176
O1 4 -0.00371  0.00000  1.44140 11.00000 0.05
C1 1 -0.00276 -0.00139 -0.00186 11.00000 0.05
C2 1  0.00000  0.00000  0.00000 11.00000 0.05
C3 1  0.00000  0.00000  0.00000 11.00000 0.05
C4 1  1.35667  0.00139  1.92344 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
C1 O2 1.4433
C1 C3 2.3569
C1 C4 2.3801
C1 C5 1.5349
C1 H6 1.1101
C1 H7 1.1047
C1 H11 2.7840
C1 H12 2.1836
C1 H13 2.2099
O2 C3 1.4433
O2 C4 2.3854
O2 C5 2.3854
O2 H6 2.0880
O2 H7 2.0741
O2 H8 2.0880
O2 H9 2.0741
O2 H11 2.8626
O2 H12 2.8626
C3 C4 1.5349
C3 C5 2.3801
C3 H8 1.1101
C3 H9 1.1047
C3 H10 2.2099
C3 H11 2.1836
C3 H12 2.7840
C4 C5 1.5387
C4 H6 2.8665
C4 H8 2.1958
C4 H9 2.2202
C4 H10 1.1032
C4 H11 1.1054
C4 H12 2.1844
C4 H13 2.2221
C5 H6 2.1958
C5 H7 2.2202
C5 H8 2.8665
C5 H10 2.2221
C5 H11 2.1844
C5 H12 1.1054
C5 H13 1.1032
H6 H7 1.7955
H6 H11 2.8403
H6 H13 2.4416
H7 H12 2.4357
H7 H13 2.7843
H8 H9 1.7955
H8 H10 2.4416
H8 H12 2.8403
H9 H10 2.7843
H9 H11 2.4357
H10 H11 1.7884
H10 H12 2.4714
H10 H13 2.7460
H11 H13 2.4714
H12 H13 1.7884

Copyright © 2016 Molecular Structure Laboratory.