return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8895 -2.0731 0.0000   3.5462 0.2673 0.0000
C2 -2.2052 -0.7031 0.0000   2.2490 -0.5467 0.0000
C3 2.3006 2.1245 0.0000   -3.0700 -0.6176 0.0000
S4 1.8173 0.3735 0.0000   -1.7463 0.6264 0.0000
C5 0.0000 0.5648 0.0000   -0.2938 -0.4823 0.0000
C6 -0.6740 -0.8085 0.0000   0.9963 0.3399 0.0000
H7 3.3924 2.1497 0.0000   -4.0155 -0.0711 0.0000
H8 -3.9795 -1.9715 0.0000   4.4242 -0.3865 0.0000
H9 -2.6071 -2.6554 0.8844   3.6079 0.9115 0.8844
H10 -2.6071 -2.6554 -0.8844   3.6079 0.9115 -0.8844
H11 -2.5300 -0.1299 0.8785   2.2283 -1.2053 0.8785
H12 -2.5300 -0.1299 -0.8785   2.2283 -1.2053 -0.8785
H13 1.9321 2.6326 0.8954   -3.0196 -1.2432 0.8954
H14 1.9321 2.6326 -0.8954   -3.0196 -1.2432 -0.8954
H15 -0.3441 -1.3758 -0.8796   1.0096 0.9959 -0.8796
H16 -0.3441 -1.3758 0.8796   1.0096 0.9959 0.8796
H17 -0.2913 1.1378 -0.8877   -0.3431 -1.1232 -0.8877
H18 -0.2913 1.1378 0.8877   -0.3431 -1.1232 0.8877
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5315 6.6751 5.3047 3.9125 2.5510 7.5693 1.0948 1.0958 1.0958 2.1627 2.1627 6.7965 6.7965 2.7819 2.7819 4.2248 4.2248
C2 1.5315 5.3195 4.1640 2.5436 1.5348 6.2826 2.1811 2.1807 2.1807 1.0982 1.0982 5.3893 5.3893 2.1656 2.1656 2.7999 2.7999
C3 6.6751 5.3195 1.8165 2.7795 4.1775 1.0921 7.4978 6.9076 6.9076 5.4027 5.4027 1.0935 1.0935 4.4744 4.4744 2.9120 2.9120
S4 5.3047 4.1640 1.8165 1.8273 2.7575 2.3740 6.2531 5.4343 5.4343 4.4637 4.4637 2.4328 2.4328 2.9164 2.9164 2.4121 2.4121
C5 3.9125 2.5436 2.7795 1.8273 1.5298 3.7444 4.7190 4.2366 4.2366 2.7668 2.7668 2.9683 2.9683 2.1582 2.1582 1.0960 1.0960
C6 2.5510 1.5348 4.1775 2.7575 1.5298 5.0286 3.5041 2.8160 2.8160 2.1627 2.1627 4.4085 4.4085 1.0974 1.0974 2.1731 2.1731
H7 7.5693 6.2826 1.0921 2.3740 3.7444 5.0286 8.4457 7.7373 7.7373 6.4065 6.4065 1.7798 1.7798 5.2119 5.2119 3.9220 3.9220
H8 1.0948 2.1811 7.4978 6.2531 4.7190 3.5041 8.4457 1.7701 1.7701 2.5029 2.5029 7.5463 7.5463 3.7875 3.7875 4.9049 4.9049
H9 1.0958 2.1807 6.9076 5.4343 4.2366 2.8160 7.7373 1.7701 1.7687 2.5268 3.0809 6.9690 7.1927 3.1417 2.5997 4.7845 4.4442
H10 1.0958 2.1807 6.9076 5.4343 4.2366 2.8160 7.7373 1.7701 1.7687 3.0809 2.5268 7.1927 6.9690 2.5997 3.1417 4.4442 4.7845
H11 2.1627 1.0982 5.4027 4.4637 2.7668 2.1627 6.4065 2.5029 2.5268 3.0809 1.7570 5.2480 5.5397 3.0695 2.5161 3.1207 2.5727
H12 2.1627 1.0982 5.4027 4.4637 2.7668 2.1627 6.4065 2.5029 3.0809 2.5268 1.7570 5.5397 5.2480 2.5161 3.0695 2.5727 3.1207
H13 6.7965 5.3893 1.0935 2.4328 2.9683 4.4085 1.7798 7.5463 6.9690 7.1927 5.2480 5.5397 1.7907 4.9395 4.6096 3.2183 2.6792
H14 6.7965 5.3893 1.0935 2.4328 2.9683 4.4085 1.7798 7.5463 7.1927 6.9690 5.5397 5.2480 1.7907 4.6096 4.9395 2.6792 3.2183
H15 2.7819 2.1656 4.4744 2.9164 2.1582 1.0974 5.2119 3.7875 3.1417 2.5997 3.0695 2.5161 4.9395 4.6096 1.7593 2.5141 3.0731
H16 2.7819 2.1656 4.4744 2.9164 2.1582 1.0974 5.2119 3.7875 2.5997 3.1417 2.5161 3.0695 4.6096 4.9395 1.7593 3.0731 2.5141
H17 4.2248 2.7999 2.9120 2.4121 1.0960 2.1731 3.9220 4.9049 4.7845 4.4442 3.1207 2.5727 3.2183 2.6792 2.5141 3.0731 1.7754
H18 4.2248 2.7999 2.9120 2.4121 1.0960 2.1731 3.9220 4.9049 4.4442 4.7845 2.5727 3.1207 2.6792 3.2183 3.0731 2.5141 1.7754
Maximum atom distance is 8.4457Å 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 112.602 C2 C6 C5 112.203
C3 S4 C5 99.424 S4 C5 C6 110.135
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.559 C1 C2 H12 109.559
C2 C1 H8 111.214 C2 C1 H9 111.113
C2 C1 H10 111.113 C2 C6 H15 109.599
C2 C6 H16 109.599 S4 C3 H7 106.752
S4 C3 H13 110.991 S4 C3 H14 110.991
S4 C5 H17 108.604 S4 C5 H18 108.604
C5 C6 H15 109.363 C5 C6 H16 109.363
C6 C2 H11 109.331 C6 C2 H12 109.331
C6 C5 H17 110.624 C6 C5 H18 110.624
H7 C3 H13 109.042 H7 C3 H14 109.042
H8 C1 H9 107.813 H8 C1 H10 107.813
H9 C1 H10 107.609 H11 C2 H12 106.259
H13 C3 H14 109.937 H15 C6 H16 106.553
H17 C5 H18 108.184

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