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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

B97D3/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8898 -2.0749 0.0000   3.5485 0.2538 0.0000
C2 -2.2060 -0.7063 0.0000   2.2491 -0.5539 0.0000
C3 2.2962 2.1324 0.0000   -3.0729 -0.6137 0.0000
S4 1.8224 0.3737 0.0000   -1.7482 0.6362 0.0000
C5 0.0000 0.5596 0.0000   -0.2931 -0.4767 0.0000
C6 -0.6768 -0.8087 0.0000   1.0001 0.3344 0.0000
H7 3.3878 2.1716 0.0000   -4.0234 -0.0753 0.0000
H8 -3.9803 -1.9774 0.0000   4.4264 -0.4005 0.0000
H9 -2.6052 -2.6567 0.8841   3.6108 0.8985 0.8841
H10 -2.6052 -2.6567 -0.8841   3.6108 0.8985 -0.8841
H11 -2.5299 -0.1320 0.8782   2.2242 -1.2127 0.8782
H12 -2.5299 -0.1320 -0.8782   2.2242 -1.2127 -0.8782
H13 1.9218 2.6386 0.8948   -3.0191 -1.2410 0.8948
H14 1.9218 2.6386 -0.8948   -3.0191 -1.2410 -0.8948
H15 -0.3475 -1.3772 -0.8791   1.0173 0.9911 -0.8791
H16 -0.3475 -1.3772 0.8791   1.0173 0.9911 0.8791
H17 -0.2932 1.1335 -0.8870   -0.3440 -1.1191 -0.8870
H18 -0.2932 1.1335 0.8870   -0.3440 -1.1191 0.8870
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5299 6.6780 5.3104 3.9104 2.5497 7.5790 1.0949 1.0959 1.0959 2.1623 2.1623 6.7947 6.7947 2.7790 2.7790 4.2217 4.2217
C2 1.5299 5.3223 4.1706 2.5434 1.5326 6.2907 2.1827 2.1783 2.1783 1.0982 1.0982 5.3877 5.3877 2.1626 2.1626 2.7983 2.7983
C3 6.6780 5.3223 1.8214 2.7832 4.1819 1.0924 7.5023 6.9095 6.9095 5.4027 5.4027 1.0941 1.0941 4.4809 4.4809 2.9137 2.9137
S4 5.3104 4.1706 1.8214 1.8319 2.7648 2.3839 6.2609 5.4377 5.4377 4.4687 4.4687 2.4372 2.4372 2.9235 2.9235 2.4165 2.4165
C5 3.9104 2.5434 2.7832 1.8319 1.5265 3.7518 4.7201 4.2324 4.2324 2.7658 2.7658 2.9692 2.9692 2.1551 2.1551 1.0964 1.0964
C6 2.5497 1.5326 4.1819 2.7648 1.5265 5.0401 3.5042 2.8135 2.8135 2.1594 2.1594 4.4087 4.4087 1.0975 1.0975 2.1693 2.1693
H7 7.5790 6.2907 1.0924 2.3839 3.7518 5.0401 8.4560 7.7467 7.7467 6.4107 6.4107 1.7799 1.7799 5.2268 5.2268 3.9261 3.9261
H8 1.0949 2.1827 7.5023 6.2609 4.7201 3.5042 8.4560 1.7703 1.7703 2.5061 2.5061 7.5460 7.5460 3.7856 3.7856 4.9050 4.9050
H9 1.0959 2.1783 6.9095 5.4377 4.2324 2.8135 7.7467 1.7703 1.7682 2.5258 3.0799 6.9666 7.1901 3.1374 2.5951 4.7799 4.4397
H10 1.0959 2.1783 6.9095 5.4377 4.2324 2.8135 7.7467 1.7703 1.7682 3.0799 2.5258 7.1901 6.9666 2.5951 3.1374 4.4397 4.7799
H11 2.1623 1.0982 5.4027 4.4687 2.7658 2.1594 6.4107 2.5061 2.5258 3.0799 1.7564 5.2434 5.5350 3.0662 2.5126 3.1177 2.5699
H12 2.1623 1.0982 5.4027 4.4687 2.7658 2.1594 6.4107 2.5061 3.0799 2.5258 1.7564 5.5350 5.2434 2.5126 3.0662 2.5699 3.1177
H13 6.7947 5.3877 1.0941 2.4372 2.9692 4.4087 1.7799 7.5460 6.9666 7.1901 5.2434 5.5350 1.7896 4.9419 4.6126 3.2166 2.6779
H14 6.7947 5.3877 1.0941 2.4372 2.9692 4.4087 1.7799 7.5460 7.1901 6.9666 5.5350 5.2434 1.7896 4.6126 4.9419 2.6779 3.2166
H15 2.7790 2.1626 4.4809 2.9235 2.1551 1.0975 5.2268 3.7856 3.1374 2.5951 3.0662 2.5126 4.9419 4.6126 1.7582 2.5112 3.0701
H16 2.7790 2.1626 4.4809 2.9235 2.1551 1.0975 5.2268 3.7856 2.5951 3.1374 2.5126 3.0662 4.6126 4.9419 1.7582 3.0701 2.5112
H17 4.2217 2.7983 2.9137 2.4165 1.0964 2.1693 3.9261 4.9050 4.7799 4.4397 3.1177 2.5699 3.2166 2.6779 2.5112 3.0701 1.7741
H18 4.2217 2.7983 2.9137 2.4165 1.0964 2.1693 3.9261 4.9050 4.4397 4.7799 2.5699 3.1177 2.6779 3.2166 3.0701 2.5112 1.7741
Maximum atom distance is 8.4560Å 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 112.863 C2 C6 C5 112.694
C3 S4 C5 99.665 S4 C5 C6 110.766
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.589 C1 C2 H12 109.589
C2 C1 H8 111.553 C2 C1 H9 110.999
C2 C1 H10 110.999 C2 C6 H15 109.459
C2 C6 H16 109.459 S4 C3 H7 107.526
S4 C3 H13 111.036 S4 C3 H14 111.036
S4 C5 H17 108.744 S4 C5 H18 108.744
C5 C6 H15 109.299 C5 C6 H16 109.299
C6 C2 H11 109.201 C6 C2 H12 109.201
C6 C5 H17 110.327 C6 C5 H18 110.327
H7 C3 H13 108.797 H7 C3 H14 108.797
H8 C1 H9 107.779 H8 C1 H10 107.779
H9 C1 H10 107.558 H11 C2 H12 106.175
H13 C3 H14 109.576 H15 C6 H16 106.436
H17 C5 H18 107.860

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