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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

CISD/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0140 1.4451 0.1646   -1.0292 1.4338 0.1683
H2 0.1322 2.0435 -0.0558   -0.1562 2.0416 -0.0610
H3 1.1725 1.4681 1.2440   -1.1793 1.4585 1.2489
H4 1.8705 1.9238 -0.3095   -1.8949 1.9012 -0.3003
S5 -1.8994 0.0659 -0.1258   1.8975 0.0874 -0.1414
H6 -2.6909 -0.8449 0.4455   2.7040 -0.8125 0.4264
C7 2.1482 -0.7843 -0.0605   -2.1395 -0.8091 -0.0407
H8 2.0740 -1.8028 -0.4414   -2.0566 -1.8279 -0.4191
H9 3.0021 -0.3082 -0.5416   -3.0026 -0.3444 -0.5164
H10 2.3568 -0.8386 1.0092   -2.3388 -0.8624 1.0307
C11 -0.3125 -0.7122 0.3286   0.3233 -0.7075 0.3283
H12 -0.3301 -1.7499 0.0028   0.3503 -1.7460 0.0056
H13 -0.1971 -0.6964 1.4116   0.2164 -0.6896 1.4121
C14 0.8682 0.0061 -0.3241   -0.8708 -0.0049 -0.3171
H15 0.6936 0.0223 -1.4027   -0.7051 0.0098 -1.3971
Atom - Atom Distances (Å)
  C1 H2 H3 H4 S5 H6 C7 H8 H9 H10 C11 H12 H13 C14 H15
C1 1.0882 1.0913 1.0897 3.2364 4.3646 2.5114 3.4698 2.7432 2.7806 2.5378 3.4700 2.7582 1.5266 2.1408
H2 1.0882 1.7615 1.7608 2.8360 4.0699 3.4728 4.3259 3.7420 3.7933 2.8177 3.8219 3.1255 2.1828 2.4929
H3 1.0913 1.7615 1.7630 3.6441 4.5732 2.7798 3.7884 3.1131 2.6036 2.7924 3.7622 2.5669 2.1654 3.0537
H4 1.0897 1.7608 1.7630 4.2068 5.3891 2.7337 3.7345 2.5132 3.0994 3.4815 4.2938 3.7553 2.1638 2.4891
S5 3.2364 2.8360 3.6441 4.2068 1.3351 4.1365 4.4023 4.9334 4.4969 1.8250 2.4035 2.4173 2.7754 2.8907
H6 4.3646 4.0699 4.5732 5.3891 1.3351 4.8659 4.9405 5.8029 5.0791 2.3850 2.5668 2.6786 3.7396 3.9526
C7 2.5114 3.4728 2.7798 2.7337 4.1365 4.8659 1.0900 1.0896 1.0912 2.4923 2.6606 2.7704 1.5273 2.1372
H8 3.4698 4.3259 3.7884 3.7345 4.4023 4.9405 1.0900 1.7622 1.7646 2.7345 2.4454 3.1329 2.1772 2.4820
H9 2.7432 3.7420 3.1131 2.5132 4.9334 5.8029 1.0896 1.7622 1.7615 3.4507 3.6714 3.7684 2.1678 2.4859
H10 2.7806 3.7933 2.6036 3.0994 4.4969 5.0791 1.0912 1.7646 1.7615 2.7576 3.0105 2.5893 2.1696 3.0535
C11 2.5378 2.8177 2.7924 3.4815 1.8250 2.3850 2.4923 2.7345 3.4507 2.7576 1.0878 1.0893 1.5285 2.1329
H12 3.4700 3.8219 3.7622 4.2938 2.4035 2.5668 2.6606 2.4454 3.6714 3.0105 1.0878 1.7641 2.1510 2.4828
H13 2.7582 3.1255 2.5669 3.7553 2.4173 2.6786 2.7704 3.1329 3.7684 2.5893 1.0893 1.7641 2.1543 3.0381
C14 1.5266 2.1828 2.1654 2.1638 2.7754 3.7396 1.5273 2.1772 2.1678 2.1696 1.5285 2.1510 2.1543 1.0927
H15 2.1408 2.4929 3.0537 2.4891 2.8907 3.9526 2.1372 2.4820 2.4859 3.0535 2.1329 2.4828 3.0381 1.0927
Maximum atom distance is 5.8029Å 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 110.641 C1 C14 C11 112.337
S5 C11 C14 111.407 C7 C14 C11 109.296
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 H15 108.501 H2 C1 H3 107.842
H2 C1 H4 107.889 H2 C1 C14 112.094
H3 C1 H4 107.870 H3 C1 C14 110.515
H4 C1 C14 110.480 S5 C11 H12 108.548
S5 C11 H13 109.486 H6 S5 C11 96.779
C7 C14 H15 108.175 H8 C7 H9 107.900
H8 C7 H10 108.004 H8 C7 C14 111.483
H9 C7 H10 107.748 H9 C7 C14 110.756
H10 C7 C14 110.804 C11 C14 H15 107.760
H12 C11 H13 108.259 H12 C11 C14 109.450
H13 C11 C14 109.628

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