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Geometry for C4H9SH (1-Butanethiol) 1A' CS

1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N

MP2/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.4090 -1.9298 0.0000   -0.9622 2.1871 0.0000
C2 -0.2739 -0.9984 0.0000   -1.0010 0.2641 0.0000
C3 0.0000 0.5406 0.0000   0.4676 -0.2713 0.0000
C4 -1.3355 1.3674 0.0000   0.5125 -1.8414 0.0000
C5 -1.0690 2.9155 0.0000   1.9854 -2.3877 0.0000
H6 0.8816 -3.2127 0.0000   -2.3365 2.3747 0.0000
H7 -0.8412 -1.2914 0.9079   -1.5392 -0.0796 0.9079
H8 -0.8412 -1.2914 -0.9079   -1.5392 -0.0796 -0.9079
H9 0.5998 0.8129 -0.8983   1.0041 0.1109 -0.8983
H10 0.5998 0.8129 0.8983   1.0041 0.1109 0.8983
H11 -1.9374 1.0930 0.8974   -0.0268 -2.2243 0.8974
H12 -1.9374 1.0930 -0.8974   -0.0268 -2.2243 -0.8974
H13 -2.0236 3.4848 0.0000   1.9988 -3.4990 0.0000
H14 -0.4870 3.2126 0.8999   2.5345 -2.0334 0.8999
H15 -0.4870 3.2126 -0.8999   2.5345 -2.0334 -0.8999
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.9234 2.8440 4.2900 5.4422 1.3871 2.5090 2.5090 2.9974 2.9974 4.5980 4.5980 6.4109 5.5542 5.5542
C2 1.9234 1.5631 2.5930 3.9938 2.4976 1.1100 1.1100 2.2025 2.2025 2.8190 2.8190 4.8125 4.3114 4.3114
C3 2.8440 1.5631 1.5707 2.6044 3.8554 2.2109 2.2109 1.1139 1.1139 2.2055 2.2055 3.5725 2.8613 2.8613
C4 4.2900 2.5930 1.5707 1.5709 5.0884 2.8527 2.8527 2.2045 2.2045 1.1148 1.1148 2.2264 2.2215 2.2215
C5 5.4422 3.9938 2.6044 1.5709 6.4311 4.3098 4.3098 2.8306 2.8306 2.2093 2.2093 1.1114 1.1121 1.1121
H6 1.3871 2.4976 3.8554 5.0884 6.4311 2.7356 2.7356 4.1342 4.1342 5.2241 5.2241 7.3004 6.6308 6.6308
H7 2.5090 1.1100 2.2109 2.8527 4.3098 2.7356 1.8157 3.1252 2.5505 2.6244 3.1853 5.0034 4.5180 4.8662
H8 2.5090 1.1100 2.2109 2.8527 4.3098 2.7356 1.8157 2.5505 3.1252 3.1853 2.6244 5.0034 4.8662 4.5180
H9 2.9974 2.2025 1.1139 2.2045 2.8306 4.1342 3.1252 2.5505 1.7966 3.1209 2.5526 3.8506 3.1896 2.6343
H10 2.9974 2.2025 1.1139 2.2045 2.8306 4.1342 2.5505 3.1252 1.7966 2.5526 3.1209 3.8506 2.6343 3.1896
H11 4.5980 2.8190 2.2055 1.1148 2.2093 5.2241 2.6244 3.1853 3.1209 2.5526 1.7948 2.5560 2.5683 3.1348
H12 4.5980 2.8190 2.2055 1.1148 2.2093 5.2241 3.1853 2.6244 2.5526 3.1209 1.7948 2.5560 3.1348 2.5683
H13 6.4109 4.8125 3.5725 2.2264 1.1114 7.3004 5.0034 5.0034 3.8506 3.8506 2.5560 2.5560 1.8013 1.8013
H14 5.5542 4.3114 2.8613 2.2215 1.1121 6.6308 4.5180 4.8662 3.1896 2.6343 2.5683 3.1348 1.8013 1.7998
H15 5.5542 4.3114 2.8613 2.2215 1.1121 6.6308 4.8662 4.5180 2.6343 3.1896 3.1348 2.5683 1.8013 1.7998
Maximum atom distance is 7.3004Å between atoms H6 and H13.
picture of 1-Butanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 108.874 C2 C3 C4 111.670
C3 C4 C5 111.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 108.623 S1 C2 H8 108.623
C2 S1 H6 96.615 C2 C3 H9 109.575
C2 C3 H10 109.575 C3 C2 H7 110.458
C3 C2 H8 110.458 C3 C4 H11 109.239
C3 C4 H12 109.239 C4 C3 H9 109.215
C4 C3 H10 109.215 C4 C5 H13 111.041
C4 C5 H14 110.617 C4 C5 H15 110.617
C5 C4 H11 109.519 C5 C4 H12 109.519
H7 C2 H8 109.756 H9 C3 H10 107.494
H11 C4 H12 107.214 H13 C5 H14 108.213
H13 C5 H15 108.213 H14 C5 H15 108.034

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.