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Geometry for C5H12S (Butane, 1-(methylthio)-) 1A' CS

1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N

B3PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8832 -2.0842 0.0000   3.5472 0.2718 0.0000
C2 -2.2090 -0.7007 0.0000   2.2498 -0.5560 0.0000
C3 2.2979 2.1314 0.0000   -3.0727 -0.6177 0.0000
S4 1.8170 0.3755 0.0000   -1.7457 0.6287 0.0000
C5 0.0000 0.5687 0.0000   -0.2970 -0.4850 0.0000
C6 -0.6727 -0.8154 0.0000   0.9995 0.3441 0.0000
H7 3.3920 2.1702 0.0000   -4.0261 -0.0795 0.0000
H8 -3.9755 -1.9904 0.0000   4.4298 -0.3786 0.0000
H9 -2.5877 -2.6562 0.8882   3.5940 0.9139 0.8882
H10 -2.5877 -2.6562 -0.8882   3.5940 0.9139 -0.8882
H11 -2.5289 -0.1335 0.8853   2.2264 -1.2067 0.8853
H12 -2.5289 -0.1335 -0.8853   2.2264 -1.2067 -0.8853
H13 1.9272 2.6422 0.8955   -3.0233 -1.2469 0.8955
H14 1.9272 2.6422 -0.8955   -3.0233 -1.2469 -0.8955
H15 -0.3484 -1.3772 -0.8864   1.0163 0.9926 -0.8864
H16 -0.3484 -1.3772 0.8864   1.0163 0.9926 0.8864
H17 -0.3055 1.1318 -0.8914   -0.3305 -1.1248 -0.8914
H18 -0.3055 1.1318 0.8914   -0.3305 -1.1248 0.8914
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5390 6.6794 5.3049 3.9180 2.5488 7.5814 1.0964 1.0970 1.0970 2.1712 2.1712 6.8030 6.8030 2.7768 2.7768 4.2168 4.2168
C2 1.5390 5.3229 4.1674 2.5478 1.5406 6.2940 2.1872 2.1809 2.1809 1.0990 1.0990 5.3931 5.3931 2.1692 2.1692 2.7886 2.7886
C3 6.6794 5.3229 1.8205 2.7789 4.1842 1.0948 7.5063 6.8978 6.8978 5.4047 5.4047 1.0955 1.0955 4.4832 4.4832 2.9277 2.9277
S4 5.3049 4.1674 1.8205 1.8273 2.7599 2.3878 6.2571 5.4205 5.4205 4.4643 4.4643 2.4397 2.4397 2.9235 2.9235 2.4232 2.4232
C5 3.9180 2.5478 2.7789 1.8273 1.5389 3.7511 4.7280 4.2291 4.2291 2.7699 2.7699 2.9691 2.9691 2.1665 2.1665 1.0977 1.0977
C6 2.5488 1.5406 4.1842 2.7599 1.5389 5.0434 3.5056 2.8009 2.8009 2.1666 2.1666 4.4177 4.4177 1.0985 1.0985 2.1728 2.1728
H7 7.5814 6.2940 1.0948 2.3878 3.7511 5.0434 8.4612 7.7357 7.7357 6.4147 6.4147 1.7805 1.7805 5.2308 5.2308 3.9427 3.9427
H8 1.0964 2.1872 7.5063 6.2571 4.7280 3.5056 8.4612 1.7772 1.7772 2.5148 2.5148 7.5568 7.5568 3.7839 3.7839 4.9001 4.9001
H9 1.0970 2.1809 6.8978 5.4205 4.2291 2.8009 7.7357 1.7772 1.7765 2.5234 3.0843 6.9612 7.1861 3.1305 2.5789 4.7670 4.4224
H10 1.0970 2.1809 6.8978 5.4205 4.2291 2.8009 7.7357 1.7772 1.7765 3.0843 2.5234 7.1861 6.9612 2.5789 3.1305 4.4224 4.7670
H11 2.1712 1.0990 5.4047 4.4643 2.7699 2.1666 6.4147 2.5148 2.5234 3.0843 1.7706 5.2499 5.5437 3.0725 2.5103 3.1147 2.5582
H12 2.1712 1.0990 5.4047 4.4643 2.7699 2.1666 6.4147 2.5148 3.0843 2.5234 1.7706 5.5437 5.2499 2.5103 3.0725 2.5582 3.1147
H13 6.8030 5.3931 1.0955 2.4397 2.9691 4.4177 1.7805 7.5568 6.9612 7.1861 5.2499 5.5437 1.7910 4.9507 4.6189 3.2341 2.6956
H14 6.8030 5.3931 1.0955 2.4397 2.9691 4.4177 1.7805 7.5568 7.1861 6.9612 5.5437 5.2499 1.7910 4.6189 4.9507 2.6956 3.2341
H15 2.7768 2.1692 4.4832 2.9235 2.1665 1.0985 5.2308 3.7839 3.1305 2.5789 3.0725 2.5103 4.9507 4.6189 1.7729 2.5094 3.0754
H16 2.7768 2.1692 4.4832 2.9235 2.1665 1.0985 5.2308 3.7839 2.5789 3.1305 2.5103 3.0725 4.6189 4.9507 1.7729 3.0754 2.5094
H17 4.2168 2.7886 2.9277 2.4232 1.0977 2.1728 3.9427 4.9001 4.7670 4.4224 3.1147 2.5582 3.2341 2.6956 2.5094 3.0754 1.7828
H18 4.2168 2.7886 2.9277 2.4232 1.0977 2.1728 3.9427 4.9001 4.4224 4.7670 2.5582 3.1147 2.6956 3.2341 3.0754 2.5094 1.7828
Maximum atom distance is 8.4612Å between atoms H7 and H8.
picture of Butane, 1-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 111.712 C2 C6 C5 111.651
C3 S4 C5 99.244 S4 C5 C6 109.849
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.661 C1 C2 H12 109.661
C2 C1 H8 111.072 C2 C1 H9 110.534
C2 C1 H10 110.534 C2 C6 H15 109.419
C2 C6 H16 109.419 S4 C3 H7 107.347
S4 C3 H13 111.122 S4 C3 H14 111.122
S4 C5 H17 109.330 S4 C5 H18 109.330
C5 C6 H15 109.328 C5 C6 H16 109.328
C6 C2 H11 109.188 C6 C2 H12 109.188
C6 C5 H17 109.858 C6 C5 H18 109.858
H7 C3 H13 108.759 H7 C3 H14 108.759
H8 C1 H9 108.238 H8 C1 H10 108.238
H9 C1 H10 108.128 H11 C2 H12 107.327
H13 C3 H14 109.648 H15 C6 H16 107.606
H17 C5 H18 108.591

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