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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

HF/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0426 1.4495 0.1646   1.0284 1.4612 0.1501
H2 0.1685 2.0552 -0.0462   0.1462 2.0566 -0.0559
H3 1.2169 1.4792 1.2379   1.2113 1.4971 1.2218
H4 1.8942 1.9142 -0.3236   1.8708 1.9329 -0.3470
S5 -1.9125 0.0643 -0.1343   -1.9141 0.0434 -0.1187
H6 -2.7109 -0.8055 0.4787   -2.6981 -0.8324 0.5045
C7 2.1479 -0.8040 -0.0682   2.1558 -0.7813 -0.0828
H8 2.0580 -1.8152 -0.4543   2.0735 -1.7950 -0.4641
H9 3.0001 -0.3376 -0.5534   2.9988 -0.3079 -0.5770
H10 2.3675 -0.8693 0.9951   2.3848 -0.8399 0.9789
C11 -0.3168 -0.6986 0.3455   -0.3064 -0.7005 0.3509
H12 -0.3405 -1.7365 0.0406   -0.3216 -1.7398 0.0504
H13 -0.2196 -0.6574 1.4241   -0.2008 -0.6539 1.4285
C14 0.8721 0.0065 -0.3183   0.8693 0.0144 -0.3256
H15 0.6908 0.0231 -1.3910   0.6790 0.0248 -1.3968
Atom - Atom Distances (Å)
  C1 H2 H3 H4 S5 H6 C7 H8 H9 H10 C11 H12 H13 C14 H15
C1 1.0841 1.0878 1.0860 3.2773 4.3901 2.5207 3.4746 2.7461 2.7968 2.5485 3.4754 2.7602 1.5312 2.1397
H2 1.0841 1.7549 1.7534 2.8813 4.0927 3.4775 4.3263 3.7417 3.8043 2.8235 3.8266 3.1098 2.1832 2.4921
H3 1.0878 1.7549 1.7567 3.6984 4.6069 2.7902 3.7979 3.1127 2.6264 2.8091 3.7682 2.5813 2.1701 3.0509
H4 1.0860 1.7534 1.7567 4.2365 5.4080 2.7419 3.7353 2.5192 3.1162 3.4875 4.2957 3.7597 2.1643 2.4827
S5 3.2773 2.8813 3.6984 4.2365 1.3304 4.1528 4.4046 4.9467 4.5239 1.8326 2.3968 2.4115 2.7912 2.8910
H6 4.3901 4.0927 4.6069 5.4080 1.3304 4.8895 4.9631 5.8223 5.1050 2.4002 2.5841 2.6687 3.7593 3.9692
C7 2.5207 3.4775 2.7902 2.7419 4.1528 4.8895 1.0862 1.0858 1.0877 2.5014 2.6596 2.8025 1.5321 2.1348
H8 3.4746 4.3263 3.7979 3.7353 4.4046 4.9631 1.0862 1.7552 1.7582 2.7434 2.4503 3.1712 2.1780 2.4752
H9 2.7461 3.7417 3.1127 2.5192 4.9467 5.8223 1.0858 1.7552 1.7552 3.4554 3.6700 3.7920 2.1684 2.4828
H10 2.7968 3.8043 2.6264 3.1162 4.5239 5.1050 1.0877 1.7582 1.7552 2.7670 2.9994 2.6310 2.1745 3.0498
C11 2.5485 2.8235 2.8091 3.4875 1.8326 2.4002 2.5014 2.7434 3.4554 2.7670 1.0820 1.0838 1.5333 2.1335
H12 3.4754 3.8266 3.7682 4.2957 2.3968 2.5841 2.6596 2.4503 3.6700 2.9994 1.0820 1.7587 2.1533 2.4918
H13 2.7602 3.1098 2.5813 3.7597 2.4115 2.6687 2.8025 3.1712 3.7920 2.6310 1.0838 1.7587 2.1607 3.0360
C14 1.5312 2.1832 2.1701 2.1643 2.7912 3.7593 1.5321 2.1780 2.1684 2.1745 1.5333 2.1533 2.1607 1.0881
H15 2.1397 2.4921 3.0509 2.4827 2.8910 3.9692 2.1348 2.4752 2.4828 3.0498 2.1335 2.4918 3.0360 1.0881
Maximum atom distance is 5.8223Å 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 110.749 C1 C14 C11 112.530
S5 C11 C14 111.736 C7 C14 C11 109.378
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 H15 108.361 H2 C1 H3 107.809
H2 C1 H4 107.805 H2 C1 C14 112.048
H3 C1 H4 107.830 H3 C1 C14 110.774
H4 C1 C14 110.416 S5 C11 H12 107.847
S5 C11 H13 108.835 H6 S5 C11 97.452
C7 C14 H15 107.926 H8 C7 H9 107.820
H8 C7 H10 107.955 H8 C7 C14 111.440
H9 C7 H10 107.711 H9 C7 C14 110.695
H10 C7 C14 111.067 C11 C14 H15 107.741
H12 C11 H13 108.595 H12 C11 C14 109.635
H13 C11 C14 110.113

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