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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

CCSD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 1.3887 -1.8476 0.0000   -0.9022 2.1279 0.0000
C2 -0.2277 -0.9919 0.0000   -0.9724 0.3004 0.0000
C3 0.0000 0.5204 0.0000   0.4503 -0.2610 0.0000
C4 -1.3156 1.3067 0.0000   0.4708 -1.7935 0.0000
C5 -1.0907 2.8221 0.0000   1.8947 -2.3587 0.0000
H6 0.8975 -3.0930 0.0000   -2.2260 2.3274 0.0000
H7 -0.7951 -1.2800 0.8904   -1.5062 -0.0461 0.8904
H8 -0.7951 -1.2800 -0.8904   -1.5062 -0.0461 -0.8904
H9 0.5910 0.8006 -0.8828   0.9890 0.1099 -0.8828
H10 0.5910 0.8006 0.8828   0.9890 0.1099 0.8828
H11 -1.9067 1.0218 0.8815   -0.0721 -2.1620 0.8815
H12 -1.9067 1.0218 -0.8815   -0.0721 -2.1620 -0.8815
H13 -2.0428 3.3647 0.0000   1.8867 -3.4546 0.0000
H14 -0.5238 3.1312 0.8867   2.4464 -2.0233 0.8867
H15 -0.5238 3.1312 -0.8867   2.4464 -2.0233 -0.8867
Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
S1 1.8289 2.7452 4.1549 5.2871 1.3387 2.4257 2.4257 2.9032 2.9032 4.4576 4.4576 6.2404 5.4067 5.4067
C2 1.8289 1.5294 2.5430 3.9104 2.3834 1.0944 1.0944 2.1593 2.1593 2.7661 2.7661 4.7196 4.2277 4.2277
C3 2.7452 1.5294 1.5327 2.5470 3.7232 2.1602 2.1602 1.0987 1.0987 2.1596 2.1596 3.5018 2.8065 2.8065
C4 4.1549 2.5430 1.5327 1.5320 4.9249 2.7847 2.7847 2.1612 2.1612 1.0989 1.0989 2.1827 2.1776 2.1776
C5 5.2871 3.9104 2.5470 1.5320 6.2402 4.2080 4.2080 2.7738 2.7738 2.1642 2.1642 1.0959 1.0969 1.0969
H6 1.3387 2.3834 3.7232 4.9249 6.2402 2.6352 2.6352 4.0041 4.0041 5.0569 5.0569 7.0955 6.4456 6.4456
H7 2.4257 1.0944 2.1602 2.7847 4.2080 2.6352 1.7808 3.0651 2.5001 2.5562 3.1103 4.8911 4.4195 4.7634
H8 2.4257 1.0944 2.1602 2.7847 4.2080 2.6352 1.7808 2.5001 3.0651 3.1103 2.5562 4.8911 4.7634 4.4195
H9 2.9032 2.1593 1.0987 2.1612 2.7738 4.0041 3.0651 2.5001 1.7656 3.0660 2.5075 3.7803 3.1314 2.5835
H10 2.9032 2.1593 1.0987 2.1612 2.7738 4.0041 2.5001 3.0651 1.7656 2.5075 3.0660 3.7803 2.5835 3.1314
H11 4.4576 2.7661 2.1596 1.0989 2.1642 5.0569 2.5562 3.1103 3.0660 2.5075 1.7630 2.5069 2.5223 3.0803
H12 4.4576 2.7661 2.1596 1.0989 2.1642 5.0569 3.1103 2.5562 2.5075 3.0660 1.7630 2.5069 3.0803 2.5223
H13 6.2404 4.7196 3.5018 2.1827 1.0959 7.0955 4.8911 4.8911 3.7803 3.7803 2.5069 2.5069 1.7743 1.7743
H14 5.4067 4.2277 2.8065 2.1776 1.0969 6.4456 4.4195 4.7634 3.1314 2.5835 2.5223 3.0803 1.7743 1.7735
H15 5.4067 4.2277 2.8065 2.1776 1.0969 6.4456 4.7634 4.4195 2.5835 3.1314 3.0803 2.5223 1.7743 1.7735
Maximum atom distance is 7.0955Å 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 109.335 C2 C3 C4 112.301
C3 C4 C5 112.418
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H7 109.575 S1 C2 H8 109.575
C2 S1 H6 96.372 C2 C3 H9 109.406
C2 C3 H10 109.406 C3 C2 H7 109.726
C3 C2 H8 109.726 C3 C4 H11 109.191
C3 C4 H12 109.191 C4 C3 H9 109.327
C4 C3 H10 109.327 C4 C5 H13 111.234
C4 C5 H14 110.770 C4 C5 H15 110.770
C5 C4 H11 109.597 C5 C4 H12 109.597
H7 C2 H8 108.891 H9 C3 H10 106.928
H11 C4 H12 106.678 H13 C5 H14 108.028
H13 C5 H15 108.028 H14 C5 H15 107.881

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