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Geometry for C4H9SH (1-Butanethiol) 1A' CS

1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N

MP3=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3915 -1.8412 0.0000   -0.9103 2.1208 0.0000
C2 -0.2231 -0.9863 0.0000   -0.9673 0.2948 0.0000
C3 0.0000 0.5225 0.0000   0.4539 -0.2588 0.0000
C4 -1.3159 1.2997 0.0000   0.4773 -1.7868 0.0000
C5 -1.0996 2.8113 0.0000   1.8975 -2.3477 0.0000
H6 0.9045 -3.0946 0.0000   -2.2403 2.3186 0.0000
H7 -0.7916 -1.2787 0.8866   -1.5029 -0.0544 0.8866
H8 -0.7916 -1.2787 -0.8866   -1.5029 -0.0544 -0.8866
H9 0.5915 0.8035 -0.8800   0.9910 0.1159 -0.8800
H10 0.5915 0.8035 0.8800   0.9910 0.1159 0.8800
H11 -1.9067 1.0117 0.8787   -0.0655 -2.1575 0.8787
H12 -1.9067 1.0117 -0.8787   -0.0655 -2.1575 -0.8787
H13 -2.0526 3.3486 0.0000   1.8923 -3.4417 0.0000
H14 -0.5358 3.1251 0.8845   2.4494 -2.0133 0.8845
H15 -0.5358 3.1251 -0.8845   2.4494 -2.0133 -0.8845
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8269 2.7429 4.1467 5.2774 1.3447 2.4225 2.4225 2.8998 2.8998 4.4486 4.4486 6.2286 5.4001 5.4001
C2 1.8269 1.5252 2.5338 3.8975 2.3909 1.0931 1.0931 2.1544 2.1544 2.7567 2.7567 4.7052 4.2171 4.2171
C3 2.7429 1.5252 1.5282 2.5393 3.7284 2.1580 2.1580 1.0970 1.0970 2.1557 2.1557 3.4929 2.8005 2.8005
C4 4.1467 2.5338 1.5282 1.5270 4.9234 2.7765 2.7765 2.1584 2.1584 1.0973 1.0973 2.1774 2.1732 2.1732
C5 5.2774 3.8975 2.5393 1.5270 6.2367 4.1963 4.1963 2.7687 2.7687 2.1591 2.1591 1.0940 1.0949 1.0949
H6 1.3447 2.3909 3.7284 4.9234 6.2367 2.6383 2.6383 4.0085 4.0085 5.0534 5.0534 7.0894 6.4452 6.4452
H7 2.4225 1.0931 2.1580 2.7765 4.1963 2.6383 1.7732 3.0610 2.4997 2.5474 3.0993 4.8773 4.4112 4.7535
H8 2.4225 1.0931 2.1580 2.7765 4.1963 2.6383 1.7732 2.4997 3.0610 3.0993 2.5474 4.8773 4.7535 4.4112
H9 2.8998 2.1544 1.0970 2.1584 2.7687 4.0085 3.0610 2.4997 1.7601 3.0623 2.5069 3.7740 3.1263 2.5808
H10 2.8998 2.1544 1.0970 2.1584 2.7687 4.0085 2.4997 3.0610 1.7601 2.5069 3.0623 3.7740 2.5808 3.1263
H11 4.4486 2.7567 2.1557 1.0973 2.1591 5.0534 2.5474 3.0993 3.0623 2.5069 1.7574 2.5009 2.5191 3.0748
H12 4.4486 2.7567 2.1557 1.0973 2.1591 5.0534 3.0993 2.5474 2.5069 3.0623 1.7574 2.5009 3.0748 2.5191
H13 6.2286 4.7052 3.4929 2.1774 1.0940 7.0894 4.8773 4.8773 3.7740 3.7740 2.5009 2.5009 1.7700 1.7700
H14 5.4001 4.2171 2.8005 2.1732 1.0949 6.4452 4.4112 4.7535 3.1263 2.5808 2.5191 3.0748 1.7700 1.7690
H15 5.4001 4.2171 2.8005 2.1732 1.0949 6.4452 4.7535 4.4112 2.5808 3.1263 3.0748 2.5191 1.7700 1.7690
Maximum atom distance is 7.0894Å between atoms H6 and H13.
picture of 1-Butanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 109.491 C2 C3 C4 112.159
C3 C4 C5 112.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 109.546 S1 C2 H8 109.546
C2 S1 H6 96.665 C2 C3 H9 109.409
C2 C3 H10 109.409 C3 C2 H7 109.916
C3 C2 H8 109.916 C3 C4 H11 109.280
C3 C4 H12 109.280 C4 C3 H9 109.511
C4 C3 H10 109.511 C4 C5 H13 111.276
C4 C5 H14 110.894 C4 C5 H15 110.894
C5 C4 H11 109.634 C5 C4 H12 109.634
H7 C2 H8 108.410 H9 C3 H10 106.689
H11 C4 H12 106.403 H13 C5 H14 107.927
H13 C5 H15 107.927 H14 C5 H15 107.777

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