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

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5329 -2.9934 0.0000   -1.6922 -2.9064 0.0000
C2 -1.4948 -1.4309 0.0000   -0.3975 -2.0307 0.0000
C3 1.4570 3.1682 0.0000   1.8803 2.9368 0.0000
S4 1.8105 1.2977 0.0000   0.1150 2.2245 0.0000
C5 0.0000 0.6840 0.0000   0.5758 0.3693 0.0000
C6 -0.0341 -0.8706 0.0000   -0.7144 -0.4987 0.0000
H7 2.4331 3.6733 0.0000   1.7785 4.0312 0.0000
H8 -2.5715 -3.3660 0.0000   -1.4451 -3.9818 0.0000
H9 -1.0238 -3.3937 0.8944   -2.3040 -2.6939 0.8944
H10 -1.0238 -3.3937 -0.8944   -2.3040 -2.6939 -0.8944
H11 -2.0279 -1.0494 0.8919   0.2114 -2.2735 0.8919
H12 -2.0279 -1.0494 -0.8919   0.2114 -2.2735 -0.8919
H13 0.8976 3.4495 0.9043   2.4191 2.6178 0.9043
H14 0.8976 3.4495 -0.9043   2.4191 2.6178 -0.9043
H15 0.4970 -1.2498 -0.8931   -1.3204 -0.2564 -0.8931
H16 0.4970 -1.2498 0.8931   -1.3204 -0.2564 0.8931
H17 -0.4954 1.0819 -0.9026   1.1781 0.1671 -0.9026
H18 -0.4954 1.0819 0.9026   1.1781 0.1671 0.9026
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5630 6.8487 5.4399 3.9841 2.5986 7.7572 1.1034 1.1043 1.1043 2.1954 2.1954 6.9452 6.9452 2.8210 2.8210 4.3011 4.3011
C2 1.5630 5.4648 4.2860 2.5898 1.5644 6.4406 2.2146 2.2078 2.2078 1.1069 1.1069 5.5099 5.5099 2.1903 2.1903 2.8509 2.8509
C3 6.8487 5.4648 1.9036 2.8799 4.3052 1.0991 7.6763 7.0720 7.0720 5.5433 5.5433 1.0999 1.0999 4.6085 4.6085 2.9965 2.9965
S4 5.4399 4.2860 1.9036 1.9116 2.8467 2.4558 6.3994 5.5536 5.5536 4.5867 4.5867 2.5062 2.5062 3.0022 3.0022 2.4856 2.4856
C5 3.9841 2.5898 2.8799 1.9116 1.5549 3.8544 4.7974 4.2983 4.2983 2.8129 2.8129 3.0449 3.0449 2.1873 2.1873 1.1038 1.1038
C6 2.5986 1.5644 4.3052 2.8467 1.5549 5.1705 3.5589 2.8541 2.8541 2.1915 2.1915 4.5109 4.5109 1.1061 1.1061 2.1999 2.1999
H7 7.7572 6.4406 1.0991 2.4558 3.8544 5.1705 8.6371 7.9179 7.9179 6.5575 6.5575 1.7960 1.7960 5.3650 5.3650 4.0132 4.0132
H8 1.1034 2.2146 7.6763 6.3994 4.7974 3.5589 8.6371 1.7878 1.7878 2.5412 2.5412 7.7009 7.7009 3.8330 3.8330 4.9909 4.9909
H9 1.1043 2.2078 7.0720 5.5536 4.2983 2.8541 7.9179 1.7878 1.7889 2.5503 3.1137 7.1078 7.3319 3.1787 2.6285 4.8518 4.5067
H10 1.1043 2.2078 7.0720 5.5536 4.2983 2.8541 7.9179 1.7878 1.7889 3.1137 2.5503 7.3319 7.1078 2.6285 3.1787 4.5067 4.8518
H11 2.1954 1.1069 5.5433 4.5867 2.8129 2.1915 6.5575 2.5412 2.5503 3.1137 1.7839 5.3664 5.6590 3.0986 2.5328 3.1799 2.6251
H12 2.1954 1.1069 5.5433 4.5867 2.8129 2.1915 6.5575 2.5412 3.1137 2.5503 1.7839 5.6590 5.3664 2.5328 3.0986 2.6251 3.1799
H13 6.9452 5.5099 1.0999 2.5062 3.0449 4.5109 1.7960 7.7009 7.1078 7.3319 5.3664 5.6590 1.8085 5.0472 4.7164 3.2879 2.7469
H14 6.9452 5.5099 1.0999 2.5062 3.0449 4.5109 1.7960 7.7009 7.3319 7.1078 5.6590 5.3664 1.8085 4.7164 5.0472 2.7469 3.2879
H15 2.8210 2.1903 4.6085 3.0022 2.1873 1.1061 5.3650 3.8330 3.1787 2.6285 3.0986 2.5328 5.0472 4.7164 1.7862 2.5341 3.1059
H16 2.8210 2.1903 4.6085 3.0022 2.1873 1.1061 5.3650 3.8330 2.6285 3.1787 2.5328 3.0986 4.7164 5.0472 1.7862 3.1059 2.5341
H17 4.3011 2.8509 2.9965 2.4856 1.1038 2.1999 4.0132 4.9909 4.8518 4.5067 3.1799 2.6251 3.2879 2.7469 2.5341 3.1059 1.8052
H18 4.3011 2.8509 2.9965 2.4856 1.1038 2.1999 4.0132 4.9909 4.5067 4.8518 2.6251 3.1799 2.7469 3.2879 3.1059 2.5341 1.8052
Maximum atom distance is 8.6371Å 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 112.386 C2 C6 C5 112.245
C3 S4 C5 98.026 S4 C5 C6 109.984
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.435 C1 C2 H12 109.435
C2 C1 H8 111.136 C2 C1 H9 110.555
C2 C1 H10 110.555 C2 C6 H15 108.995
C2 C6 H16 108.995 S4 C3 H7 106.660
S4 C3 H13 110.227 S4 C3 H14 110.227
S4 C5 H17 108.015 S4 C5 H18 108.015
C5 C6 H15 109.407 C5 C6 H16 109.407
C6 C2 H11 109.042 C6 C2 H12 109.042
C6 C5 H17 110.521 C6 C5 H18 110.521
H7 C3 H13 109.523 H7 C3 H14 109.523
H8 C1 H9 108.154 H8 C1 H10 108.154
H9 C1 H10 108.184 H11 C2 H12 107.371
H13 C3 H14 110.597 H15 C6 H16 107.684
H17 C5 H18 109.714

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