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Geometry for C5H12S (Butane, 1-(methylthio)-) 1A' CS

1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N

TPSSh/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8942 -2.0780 0.0000   3.5539 0.2530 0.0000
C2 -2.2085 -0.7059 0.0000   2.2509 -0.5562 0.0000
C3 2.3058 2.1307 0.0000   -3.0804 -0.6062 0.0000
S4 1.8204 0.3761 0.0000   -1.7475 0.6337 0.0000
C5 0.0000 0.5634 0.0000   -0.2953 -0.4798 0.0000
C6 -0.6754 -0.8125 0.0000   1.0010 0.3380 0.0000
H7 3.3985 2.1596 0.0000   -4.0262 -0.0582 0.0000
H8 -3.9852 -1.9749 0.0000   4.4291 -0.4066 0.0000
H9 -2.6117 -2.6599 0.8856   3.6183 0.8966 0.8856
H10 -2.6117 -2.6599 -0.8856   3.6183 0.8966 -0.8856
H11 -2.5337 -0.1341 0.8801   2.2281 -1.2137 0.8801
H12 -2.5337 -0.1341 -0.8801   2.2281 -1.2137 -0.8801
H13 1.9404 2.6451 0.8949   -3.0389 -1.2359 0.8949
H14 1.9404 2.6451 -0.8949   -3.0389 -1.2359 -0.8949
H15 -0.3463 -1.3787 -0.8813   1.0174 0.9927 -0.8813
H16 -0.3463 -1.3787 0.8813   1.0174 0.9927 0.8813
H17 -0.3016 1.1331 -0.8880   -0.3370 -1.1231 -0.8880
H18 -0.3016 1.1331 0.8880   -0.3370 -1.1231 0.8880
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5338 6.6897 5.3151 3.9183 2.5543 7.5865 1.0959 1.0967 1.0967 2.1641 2.1641 6.8178 6.8178 2.7852 2.7852 4.2215 4.2215
C2 1.5338 5.3315 4.1717 2.5473 1.5368 6.2968 2.1833 2.1828 2.1828 1.0988 1.0988 5.4078 5.4078 2.1673 2.1673 2.7941 2.7941
C3 6.6897 5.3315 1.8204 2.7880 4.1892 1.0931 7.5121 6.9220 6.9220 5.4152 5.4152 1.0950 1.0950 4.4861 4.4861 2.9295 2.9295
S4 5.3151 4.1717 1.8204 1.8300 2.7644 2.3814 6.2636 5.4447 5.4447 4.4713 4.4713 2.4421 2.4421 2.9241 2.9241 2.4217 2.4217
C5 3.9183 2.5473 2.7880 1.8300 1.5327 3.7546 4.7249 4.2420 4.2420 2.7714 2.7714 2.9833 2.9833 2.1606 2.1606 1.0973 1.0973
C6 2.5543 1.5368 4.1892 2.7644 1.5327 5.0428 3.5080 2.8189 2.8189 2.1652 2.1652 4.4270 4.4270 1.0980 1.0980 2.1711 2.1711
H7 7.5865 6.2968 1.0931 2.3814 3.7546 5.0428 8.4624 7.7546 7.7546 6.4207 6.4207 1.7784 1.7784 5.2268 5.2268 3.9412 3.9412
H8 1.0959 2.1833 7.5121 6.2636 4.7249 3.5080 8.4624 1.7720 1.7720 2.5040 2.5040 7.5670 7.5670 3.7913 3.7913 4.9007 4.9007
H9 1.0967 2.1828 6.9220 5.4447 4.2420 2.8189 7.7546 1.7720 1.7713 2.5270 3.0828 6.9903 7.2135 3.1457 2.6026 4.7821 4.4411
H10 1.0967 2.1828 6.9220 5.4447 4.2420 2.8189 7.7546 1.7720 1.7713 3.0828 2.5270 7.2135 6.9903 2.6026 3.1457 4.4411 4.7821
H11 2.1641 1.0988 5.4152 4.4713 2.7714 2.1652 6.4207 2.5040 2.5270 3.0828 1.7602 5.2671 5.5581 3.0719 2.5167 3.1168 2.5667
H12 2.1641 1.0988 5.4152 4.4713 2.7714 2.1652 6.4207 2.5040 3.0828 2.5270 1.7602 5.5581 5.2671 2.5167 3.0719 2.5667 3.1168
H13 6.8178 5.4078 1.0950 2.4421 2.9833 4.4270 1.7784 7.5670 6.9903 7.2135 5.2671 5.5581 1.7899 4.9573 4.6282 3.2391 2.7043
H14 6.8178 5.4078 1.0950 2.4421 2.9833 4.4270 1.7784 7.5670 7.2135 6.9903 5.5581 5.2671 1.7899 4.6282 4.9573 2.7043 3.2391
H15 2.7852 2.1673 4.4861 2.9241 2.1606 1.0980 5.2268 3.7913 3.1457 2.6026 3.0719 2.5167 4.9573 4.6282 1.7626 2.5122 3.0727
H16 2.7852 2.1673 4.4861 2.9241 2.1606 1.0980 5.2268 3.7913 2.6026 3.1457 2.5167 3.0719 4.6282 4.9573 1.7626 3.0727 2.5122
H17 4.2215 2.7941 2.9295 2.4217 1.0973 2.1711 3.9412 4.9007 4.7821 4.4411 3.1168 2.5667 3.2391 2.7043 2.5122 3.0727 1.7760
H18 4.2215 2.7941 2.9295 2.4217 1.0973 2.1711 3.9412 4.9007 4.4411 4.7821 2.5667 3.1168 2.7043 3.2391 3.0727 2.5122 1.7760
Maximum atom distance is 8.4624Å between atoms H7 and H8.
picture of Butane, 1-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 112.576 C2 C6 C5 112.171
C3 S4 C5 99.589 S4 C5 C6 110.272
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.469 C1 C2 H12 109.469
C2 C1 H8 111.151 C2 C1 H9 111.067
C2 C1 H10 111.067 C2 C6 H15 109.559
C2 C6 H16 109.559 S4 C3 H7 106.978
S4 C3 H13 111.338 S4 C3 H14 111.338
S4 C5 H17 109.059 S4 C5 H18 109.059
C5 C6 H15 109.317 C5 C6 H16 109.317
C6 C2 H11 109.346 C6 C2 H12 109.346
C6 C5 H17 110.178 C6 C5 H18 110.178
H7 C3 H13 108.729 H7 C3 H14 108.729
H8 C1 H9 107.841 H8 C1 H10 107.841
H9 C1 H10 107.716 H11 C2 H12 106.448
H13 C3 H14 109.628 H15 C6 H16 106.768
H17 C5 H18 108.048

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