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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

wB97X-D/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0164 1.4457 0.1632   -1.0320 1.4341 0.1670
H2 0.1323 2.0429 -0.0574   -0.1569 2.0410 -0.0621
H3 1.1736 1.4687 1.2442   -1.1811 1.4583 1.2491
H4 1.8734 1.9260 -0.3097   -1.8983 1.9029 -0.3006
S5 -1.9038 0.0678 -0.1236   1.9018 0.0898 -0.1386
H6 -2.7030 -0.8584 0.4249   2.7161 -0.8253 0.4062
C7 2.1524 -0.7843 -0.0597   -2.1434 -0.8097 -0.0407
H8 2.0794 -1.8026 -0.4436   -2.0613 -1.8282 -0.4223
H9 3.0093 -0.3064 -0.5354   -3.0095 -0.3434 -0.5111
H10 2.3555 -0.8413 1.0121   -2.3375 -0.8661 1.0328
C11 -0.3105 -0.7143 0.3269   0.3214 -0.7097 0.3265
H12 -0.3380 -1.7506 -0.0053   0.3586 -1.7465 -0.0030
H13 -0.1993 -0.7011 1.4118   0.2185 -0.6946 1.4122
C14 0.8715 0.0057 -0.3239   -0.8740 -0.0055 -0.3171
H15 0.6984 0.0216 -1.4037   -0.7095 0.0093 -1.3982
Atom - Atom Distances (Å)
  C1 H2 H3 H4 S5 H6 C7 H8 H9 H10 C11 H12 H13 C14 H15
C1 1.0894 1.0926 1.0904 3.2416 4.3830 2.5125 3.4712 2.7440 2.7829 2.5402 3.4755 2.7650 1.5270 2.1410
H2 1.0894 1.7629 1.7631 2.8375 4.0853 3.4747 4.3276 3.7450 3.7955 2.8189 3.8229 3.1302 2.1835 2.4937
H3 1.0926 1.7629 1.7645 3.6473 4.5950 2.7810 3.7908 3.1125 2.6052 2.7945 3.7696 2.5731 2.1657 3.0546
H4 1.0904 1.7631 1.7645 4.2136 5.4070 2.7361 3.7367 2.5150 3.1045 3.4851 4.3012 3.7632 2.1660 2.4908
S5 3.2416 2.8375 3.6473 4.2136 1.3407 4.1452 4.4120 4.9445 4.5009 1.8312 2.4025 2.4195 2.7832 2.9004
H6 4.3830 4.0853 4.5950 5.4070 1.3407 4.8801 4.9514 5.8187 5.0925 2.3988 2.5640 2.6958 3.7529 3.9608
C7 2.5125 3.4747 2.7810 2.7361 4.1452 4.8801 1.0907 1.0904 1.0924 2.4940 2.6719 2.7754 1.5279 2.1378
H8 3.4712 4.3276 3.7908 3.7367 4.4120 4.9514 1.0907 1.7640 1.7662 2.7367 2.4574 3.1382 2.1779 2.4812
H9 2.7440 3.7450 3.1125 2.5150 4.9445 5.8187 1.0904 1.7640 1.7631 3.4541 3.6839 3.7740 2.1708 2.4903
H10 2.7829 3.7955 2.6052 3.1045 4.5009 5.0925 1.0924 1.7662 1.7631 2.7556 3.0195 2.5897 2.1691 3.0540
C11 2.5402 2.8189 2.7945 3.4851 1.8312 2.3988 2.4940 2.7367 3.4541 2.7556 1.0886 1.0907 1.5294 2.1341
H12 3.4755 3.8229 3.7696 4.3012 2.4025 2.5640 2.6719 2.4574 3.6839 3.0195 1.0886 1.7689 2.1562 2.4840
H13 2.7650 3.1302 2.5731 3.7632 2.4195 2.6958 2.7754 3.1382 3.7740 2.5897 1.0907 1.7689 2.1585 3.0423
C14 1.5270 2.1835 2.1657 2.1660 2.7832 3.7529 1.5279 2.1779 2.1708 2.1691 1.5294 2.1562 2.1585 1.0937
H15 2.1410 2.4937 3.0546 2.4908 2.9004 3.9608 2.1378 2.4812 2.4903 3.0540 2.1341 2.4840 3.0423 1.0937
Maximum atom distance is 5.8187Å 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 110.661 C1 C14 C11 112.428
S5 C11 C14 111.512 C7 C14 C11 109.323
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 H15 108.434 H2 C1 H3 107.790
H2 C1 H4 107.965 H2 C1 C14 112.050
H3 C1 H4 107.865 H3 C1 C14 110.433
H4 C1 C14 110.587 S5 C11 H12 108.030
S5 C11 H13 109.159 H6 S5 C11 97.065
C7 C14 H15 108.118 H8 C7 H9 107.951
H8 C7 H10 108.002 H8 C7 C14 111.448
H9 C7 H10 107.749 H9 C7 C14 110.901
H10 C7 C14 110.647 C11 C14 H15 107.738
H12 C11 H13 108.523 H12 C11 C14 109.747
H13 C11 C14 109.804

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