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Geometry for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N

HSEh1PBE/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8989 1.4366 0.1487   -0.9113 1.4291 -0.1459
H2 -0.0010 1.9918 -0.1145   -0.0141 1.9920 0.1102
H3 1.0120 1.4256 1.2364   -1.0314 1.4147 -1.2328
H4 1.7669 1.9246 -0.2967   -1.7801 1.9111 0.3040
S5 -1.7086 0.0388 -0.0986   1.7088 0.0526 0.0872
H6 -2.5093 -0.5299 0.3887   2.5109 -0.5108 -0.4040
C7 2.0649 -0.7679 0.0084   -2.0587 -0.7843 0.0069
H8 2.0023 -1.7918 -0.3582   -1.9856 -1.8068 0.3753
H9 2.9348 -0.2825 -0.4372   -2.9295 -0.3048 0.4571
H10 2.1761 -0.7802 1.0927   -2.1770 -0.7999 -1.0767
C11 -0.4237 -0.6949 0.2577   0.4275 -0.6921 -0.2589
H12 -0.4606 -1.7226 -0.1143   0.4751 -1.7186 0.1150
H13 -0.2838 -0.7117 1.3449   0.2806 -0.7125 -1.3452
C14 0.7958 0.0001 -0.3669   -0.7934 -0.0054 0.3722
H15 0.6840 0.0118 -1.4518   -0.6745 0.0096 1.4563
Atom - Atom Distances (Å)
  C1 H2 H3 H4 S5 H6 C7 H8 H9 H10 C11 H12 H13 C14 H15
C1 1.0897 1.0936 1.0908 2.9688 3.9422 2.4978 3.4492 2.7283 2.7271 2.5109 3.4494 2.7286 1.5297 2.1536
H2 1.0897 1.7810 1.7785 2.5942 3.5922 3.4495 4.2882 3.7277 3.7258 2.7451 3.7427 3.0853 2.1600 2.4856
H3 1.0936 1.7810 1.7802 3.3327 4.1161 2.7254 3.7249 3.0684 2.4982 2.7414 3.7288 2.5018 2.1562 3.0550
H4 1.0908 1.7785 1.7802 3.9590 4.9779 2.7260 3.7243 2.5010 3.0682 3.4594 4.2775 3.7216 2.1567 2.4831
S5 2.9688 2.5942 3.3327 3.9590 1.0964 3.8602 4.1460 4.6668 4.1450 1.5219 2.1587 2.1626 2.5190 2.7489
H6 3.9422 3.5922 4.1161 4.9779 1.0964 4.5962 4.7440 5.5120 4.7447 2.0963 2.4234 2.4291 3.4316 3.7254
C7 2.4978 3.4495 2.7254 2.7260 3.8602 4.5962 1.0893 1.0913 1.0901 2.5021 2.7027 2.7029 1.5301 2.1557
H8 3.4492 4.2882 3.7249 3.7243 4.1460 4.7440 1.0893 1.7758 1.7773 2.7328 2.4760 3.0485 2.1603 2.4874
H9 2.7283 3.7277 3.0684 2.5010 4.6668 5.5120 1.0913 1.7758 1.7787 3.4543 3.7023 3.7040 2.1587 2.4864
H10 2.7271 3.7258 2.4982 3.0682 4.1450 4.7447 1.0901 1.7773 1.7787 2.7320 3.0492 2.4738 2.1552 3.0543
C11 2.5109 2.7451 2.7414 3.4594 1.5219 2.0963 2.5021 2.7328 3.4543 2.7320 1.0936 1.0963 1.5363 2.1561
H12 3.4494 3.7427 3.7288 4.2775 2.1587 2.4234 2.7027 2.4760 3.7023 3.0492 1.0936 1.7839 2.1472 2.4713
H13 2.7286 3.0853 2.5018 3.7216 2.1626 2.4291 2.7029 3.0485 3.7040 2.4738 1.0963 1.7839 2.1454 3.0466
C14 1.5297 2.1600 2.1562 2.1567 2.5190 3.4316 1.5301 2.1603 2.1587 2.1552 1.5363 2.1472 2.1454 1.0907
H15 2.1536 2.4856 3.0550 2.4831 2.7489 3.7254 2.1557 2.4874 2.4864 3.0543 2.1561 2.4713 3.0466 1.0907
Maximum atom distance is 5.5120Å between atoms H6 and H9.
picture of 1-Propanethiol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 C7 109.438 C1 C14 C11 109.956
S5 C11 C14 110.908 C7 C14 C11 109.362
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 H15 109.400 H2 C1 H3 109.319
H2 C1 H4 109.308 H2 C1 C14 109.960
H3 C1 H4 109.164 H3 C1 C14 109.434
H4 C1 C14 109.638 S5 C11 H12 110.176
S5 C11 H13 110.319 H6 S5 C11 105.219
C7 C14 H15 109.534 H8 C7 H9 109.054
H8 C7 H10 109.269 H8 C7 C14 109.977
H9 C7 H10 109.256 H9 C7 C14 109.739
H10 C7 C14 109.528 C11 C14 H15 109.138
H12 C11 H13 109.099 H12 C11 C14 108.282
H13 C11 C14 107.991

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