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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8811 -2.0612 0.0000   3.5326 0.2641 0.0000
C2 -2.1987 -0.7001 0.0000   2.2423 -0.5443 0.0000
C3 2.3041 2.1097 0.0000   -3.0649 -0.6053 0.0000
S4 1.8080 0.3709 0.0000   -1.7375 0.6226 0.0000
C5 0.0000 0.5620 0.0000   -0.2920 -0.4802 0.0000
C6 -0.6761 -0.8001 0.0000   0.9934 0.3323 0.0000
H7 3.3932 2.1304 0.0000   -4.0061 -0.0571 0.0000
H8 -3.9681 -1.9621 0.0000   4.4099 -0.3854 0.0000
H9 -2.6011 -2.6434 0.8811   3.5959 0.9070 0.8811
H10 -2.6011 -2.6434 -0.8811   3.5959 0.9070 -0.8811
H11 -2.5234 -0.1275 0.8749   2.2223 -1.2023 0.8749
H12 -2.5234 -0.1275 -0.8749   2.2223 -1.2023 -0.8749
H13 1.9435 2.6230 0.8921   -3.0235 -1.2313 0.8921
H14 1.9435 2.6230 -0.8921   -3.0235 -1.2313 -0.8921
H15 -0.3469 -1.3677 -0.8760   1.0070 0.9883 -0.8760
H16 -0.3469 -1.3677 0.8760   1.0070 0.9883 0.8760
H17 -0.2934 1.1340 -0.8844   -0.3386 -1.1213 -0.8844
H18 -0.2934 1.1340 0.8844   -0.3386 -1.1213 0.8844
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5226 6.6545 5.2823 3.8964 2.5401 7.5456 1.0915 1.0926 1.0926 2.1524 2.1524 6.7834 6.7834 2.7696 2.7696 4.2057 4.2057
C2 1.5226 5.3075 4.1473 2.5352 1.5258 6.2674 2.1734 2.1714 2.1714 1.0949 1.0949 5.3848 5.3848 2.1546 2.1546 2.7886 2.7886
C3 6.6545 5.3075 1.8082 2.7757 4.1652 1.0892 7.4780 6.8869 6.8869 5.3922 5.3922 1.0906 1.0906 4.4595 4.4595 2.9122 2.9122
S4 5.2823 4.1473 1.8082 1.8181 2.7463 2.3683 6.2294 5.4132 5.4132 4.4469 4.4469 2.4262 2.4262 2.9040 2.9040 2.4042 2.4042
C5 3.8964 2.5352 2.7757 1.8181 1.5207 3.7381 4.7029 4.2210 4.2210 2.7584 2.7584 2.9700 2.9700 2.1474 2.1474 1.0933 1.0933
C6 2.5401 1.5258 4.1652 2.7463 1.5207 5.0147 3.4910 2.8071 2.8071 2.1518 2.1518 4.4018 4.4018 1.0945 1.0945 2.1609 2.1609
H7 7.5456 6.2674 1.0892 2.3683 3.7381 5.0147 8.4224 7.7134 7.7134 6.3929 6.3929 1.7720 1.7720 5.1954 5.1954 3.9199 3.9199
H8 1.0915 2.1734 7.4780 6.2294 4.7029 3.4910 8.4224 1.7633 1.7633 2.4937 2.4937 7.5343 7.5343 3.7728 3.7728 4.8858 4.8858
H9 1.0926 2.1714 6.8869 5.4132 4.2210 2.8071 7.7134 1.7633 1.7623 2.5172 3.0692 6.9562 7.1787 3.1300 2.5902 4.7657 4.4266
H10 1.0926 2.1714 6.8869 5.4132 4.2210 2.8071 7.7134 1.7633 1.7623 3.0692 2.5172 7.1787 6.9562 2.5902 3.1300 4.4266 4.7657
H11 2.1524 1.0949 5.3922 4.4469 2.7584 2.1518 6.3929 2.4937 2.5172 3.0692 1.7498 5.2458 5.5354 3.0564 2.5051 3.1080 2.5621
H12 2.1524 1.0949 5.3922 4.4469 2.7584 2.1518 6.3929 2.4937 3.0692 2.5172 1.7498 5.5354 5.2458 2.5051 3.0564 2.5621 3.1080
H13 6.7834 5.3848 1.0906 2.4262 2.9700 4.4018 1.7720 7.5343 6.9562 7.1787 5.2458 5.5354 1.7842 4.9293 4.6013 3.2213 2.6871
H14 6.7834 5.3848 1.0906 2.4262 2.9700 4.4018 1.7720 7.5343 7.1787 6.9562 5.5354 5.2458 1.7842 4.6013 4.9293 2.6871 3.2213
H15 2.7696 2.1546 4.4595 2.9040 2.1474 1.0945 5.1954 3.7728 3.1300 2.5902 3.0564 2.5051 4.9293 4.6013 1.7520 2.5023 3.0594
H16 2.7696 2.1546 4.4595 2.9040 2.1474 1.0945 5.1954 3.7728 2.5902 3.1300 2.5051 3.0564 4.6013 4.9293 1.7520 3.0594 2.5023
H17 4.2057 2.7886 2.9122 2.4042 1.0933 2.1609 3.9199 4.8858 4.7657 4.4266 3.1080 2.5621 3.2213 2.6871 2.5023 3.0594 1.7687
H18 4.2057 2.7886 2.9122 2.4042 1.0933 2.1609 3.9199 4.8858 4.4266 4.7657 2.5621 3.1080 2.6871 3.2213 3.0594 2.5023 1.7687
Maximum atom distance is 8.4224Å 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 112.871 C2 C6 C5 112.641
C3 S4 C5 99.890 S4 C5 C6 110.364
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.547 C1 C2 H12 109.547
C2 C1 H8 111.418 C2 C1 H9 111.192
C2 C1 H10 111.192 C2 C6 H15 109.522
C2 C6 H16 109.522 S4 C3 H7 107.017
S4 C3 H13 111.218 S4 C3 H14 111.218
S4 C5 H17 108.774 S4 C5 H18 108.774
C5 C6 H15 109.313 C5 C6 H16 109.313
C6 C2 H11 109.284 C6 C2 H12 109.284
C6 C5 H17 110.445 C6 C5 H18 110.445
H7 C3 H13 108.763 H7 C3 H14 108.763
H8 C1 H9 107.673 H8 C1 H10 107.673
H9 C1 H10 107.503 H11 C2 H12 106.082
H13 C3 H14 109.765 H15 C6 H16 106.331
H17 C5 H18 107.975

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