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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

B3LYPultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3896 -1.8707 0.0000   -0.9400 2.1323 0.0000
C2 -0.2379 -0.9828 0.0000   -0.9720 0.2787 0.0000
C3 0.0000 0.5269 0.0000   0.4581 -0.2603 0.0000
C4 -1.3111 1.3241 0.0000   0.5035 -1.7940 0.0000
C5 -1.0867 2.8391 0.0000   1.9316 -2.3474 0.0000
H6 0.8912 -3.1323 0.0000   -2.2831 2.3223 0.0000
H7 -0.8023 -1.2820 0.8921   -1.5110 -0.0643 0.8921
H8 -0.8023 -1.2820 -0.8921   -1.5110 -0.0643 -0.8921
H9 0.5974 0.8028 -0.8830   0.9931 0.1228 -0.8830
H10 0.5974 0.8028 0.8830   0.9931 0.1228 0.8830
H11 -1.9086 1.0417 0.8815   -0.0372 -2.1740 0.8815
H12 -1.9086 1.0417 -0.8815   -0.0372 -2.1740 -0.8815
H13 -2.0420 3.3821 0.0000   1.9318 -3.4462 0.0000
H14 -0.5205 3.1566 0.8880   2.4873 -2.0120 0.8880
H15 -0.5205 3.1566 -0.8880   2.4873 -2.0120 -0.8880
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8540 2.7712 4.1833 5.3211 1.3565 2.4386 2.4386 2.9249 2.9249 4.4874 4.4874 6.2744 5.4508 5.4508
C2 1.8540 1.5283 2.5443 3.9150 2.4281 1.0972 1.0972 2.1600 2.1600 2.7689 2.7689 4.7230 4.2430 4.2430
C3 2.7712 1.5283 1.5344 2.5548 3.7662 2.1706 2.1706 1.1012 1.1012 2.1644 2.1644 3.5103 2.8240 2.8240
C4 4.1833 2.5443 1.5344 1.5316 4.9709 2.8011 2.8011 2.1665 2.1665 1.1017 1.1017 2.1840 2.1844 2.1844
C5 5.3211 3.9150 2.5548 1.5316 6.2905 4.2261 4.2261 2.7861 2.7861 2.1640 2.1640 1.0988 1.1000 1.1000
H6 1.3565 2.4281 3.7662 4.9709 6.2905 2.6623 2.6623 4.0437 4.0437 5.1028 5.1028 7.1443 6.5063 6.5063
H7 2.4386 1.0972 2.1706 2.8011 4.2261 2.6623 1.7842 3.0751 2.5111 2.5736 3.1255 4.9078 4.4475 4.7905
H8 2.4386 1.0972 2.1706 2.8011 4.2261 2.6623 1.7842 2.5111 3.0751 3.1255 2.5736 4.9078 4.7905 4.4475
H9 2.9249 2.1600 1.1012 2.1665 2.7861 4.0437 3.0751 2.5111 1.7660 3.0741 2.5173 3.7946 3.1506 2.6058
H10 2.9249 2.1600 1.1012 2.1665 2.7861 4.0437 2.5111 3.0751 1.7660 2.5173 3.0741 3.7946 2.6058 3.1506
H11 4.4874 2.7689 2.1644 1.1017 2.1640 5.1028 2.5736 3.1255 3.0741 2.5173 1.7630 2.5045 2.5297 3.0871
H12 4.4874 2.7689 2.1644 1.1017 2.1640 5.1028 3.1255 2.5736 2.5173 3.0741 1.7630 2.5045 3.0871 2.5297
H13 6.2744 4.7230 3.5103 2.1840 1.0988 7.1443 4.9078 4.9078 3.7946 3.7946 2.5045 2.5045 1.7760 1.7760
H14 5.4508 4.2430 2.8240 2.1844 1.1000 6.5063 4.4475 4.7905 3.1506 2.6058 2.5297 3.0871 1.7760 1.7760
H15 5.4508 4.2430 2.8240 2.1844 1.1000 6.5063 4.7905 4.4475 2.6058 3.1506 3.0871 2.5297 1.7760 1.7760
Maximum atom distance is 7.1443Å 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 109.660 C2 C3 C4 112.344
C3 C4 C5 112.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 108.722 S1 C2 H8 108.722
C2 S1 H6 97.061 C2 C3 H9 109.386
C2 C3 H10 109.386 C3 C2 H7 110.451
C3 C2 H8 110.451 C3 C4 H11 109.284
C3 C4 H12 109.284 C4 C3 H9 109.473
C4 C3 H10 109.473 C4 C5 H13 111.192
C4 C5 H14 111.158 C4 C5 H15 111.158
C5 C4 H11 109.448 C5 C4 H12 109.448
H7 C2 H8 108.791 H9 C3 H10 106.612
H11 C4 H12 106.285 H13 C5 H14 107.750
H13 C5 H15 107.750 H14 C5 H15 107.664

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