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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.9048 -2.0634 0.0000   3.5548 0.2430 0.0000
C2 -2.2132 -0.6974 0.0000   2.2517 -0.5609 0.0000
C3 2.3064 2.1324 0.0000   -3.0805 -0.6143 0.0000
S4 1.8321 0.3632 0.0000   -1.7522 0.6469 0.0000
C5 0.0000 0.5577 0.0000   -0.2912 -0.4756 0.0000
C6 -0.6833 -0.8080 0.0000   1.0047 0.3323 0.0000
H7 3.3990 2.1719 0.0000   -4.0329 -0.0775 0.0000
H8 -3.9959 -1.9592 0.0000   4.4309 -0.4156 0.0000
H9 -2.6234 -2.6472 0.8852   3.6197 0.8878 0.8852
H10 -2.6234 -2.6472 -0.8852   3.6197 0.8878 -0.8852
H11 -2.5345 -0.1214 0.8795   2.2250 -1.2199 0.8795
H12 -2.5345 -0.1214 -0.8795   2.2250 -1.2199 -0.8795
H13 1.9321 2.6386 0.8958   -3.0256 -1.2414 0.8958
H14 1.9321 2.6386 -0.8958   -3.0256 -1.2414 -0.8958
H15 -0.3577 -1.3780 -0.8807   1.0247 0.9884 -0.8807
H16 -0.3577 -1.3780 0.8807   1.0247 0.9884 0.8807
H17 -0.2902 1.1319 -0.8887   -0.3435 -1.1169 -0.8887
H18 -0.2902 1.1319 0.8887   -0.3435 -1.1169 0.8887
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5311 6.6904 5.3223 3.9125 2.5517 7.5945 1.0961 1.0971 1.0971 2.1638 2.1638 6.8049 6.8049 2.7808 2.7808 4.2232 4.2232
C2 1.5311 5.3324 4.1821 2.5443 1.5339 6.3032 2.1841 2.1803 2.1803 1.0993 1.0993 5.3958 5.3958 2.1637 2.1637 2.7989 2.7989
C3 6.6904 5.3324 1.8316 2.7927 4.1934 1.0933 7.5140 6.9233 6.9233 5.4118 5.4118 1.0949 1.0949 4.4941 4.4941 2.9212 2.9212
S4 5.3223 4.1821 1.8316 1.8424 2.7747 2.3930 6.2737 5.4496 5.4496 4.4806 4.4806 2.4474 2.4474 2.9331 2.9331 2.4259 2.4259
C5 3.9125 2.5443 2.7927 1.8424 1.5271 3.7629 4.7225 4.2353 4.2353 2.7674 2.7674 2.9775 2.9775 2.1565 2.1565 1.0971 1.0971
C6 2.5517 1.5339 4.1934 2.7747 1.5271 5.0542 3.5069 2.8161 2.8161 2.1615 2.1615 4.4183 4.4183 1.0985 1.0985 2.1697 2.1697
H7 7.5945 6.3032 1.0933 2.3930 3.7629 5.0542 8.4706 7.7639 7.7639 6.4218 6.4218 1.7810 1.7810 5.2432 5.2432 3.9347 3.9347
H8 1.0961 2.1841 7.5140 6.2737 4.7225 3.5069 8.4706 1.7722 1.7722 2.5073 2.5073 7.5553 7.5553 3.7881 3.7881 4.9068 4.9068
H9 1.0971 2.1803 6.9233 5.4496 4.2353 2.8161 7.7639 1.7722 1.7704 2.5274 3.0825 6.9780 7.2017 3.1405 2.5970 4.7825 4.4414
H10 1.0971 2.1803 6.9233 5.4496 4.2353 2.8161 7.7639 1.7722 1.7704 3.0825 2.5274 7.2017 6.9780 2.5970 3.1405 4.4414 4.7825
H11 2.1638 1.0993 5.4118 4.4806 2.7674 2.1615 6.4218 2.5073 2.5274 3.0825 1.7589 5.2506 5.5426 3.0685 2.5135 3.1200 2.5706
H12 2.1638 1.0993 5.4118 4.4806 2.7674 2.1615 6.4218 2.5073 3.0825 2.5274 1.7589 5.5426 5.2506 2.5135 3.0685 2.5706 3.1200
H13 6.8049 5.3958 1.0949 2.4474 2.9775 4.4183 1.7810 7.5553 6.9780 7.2017 5.2506 5.5426 1.7916 4.9530 4.6235 3.2238 2.6849
H14 6.8049 5.3958 1.0949 2.4474 2.9775 4.4183 1.7810 7.5553 7.2017 6.9780 5.5426 5.2506 1.7916 4.6235 4.9530 2.6849 3.2238
H15 2.7808 2.1637 4.4941 2.9331 2.1565 1.0985 5.2432 3.7881 3.1405 2.5970 3.0685 2.5135 4.9530 4.6235 1.7615 2.5109 3.0717
H16 2.7808 2.1637 4.4941 2.9331 2.1565 1.0985 5.2432 3.7881 2.5970 3.1405 2.5135 3.0685 4.6235 4.9530 1.7615 3.0717 2.5109
H17 4.2232 2.7989 2.9212 2.4259 1.0971 2.1697 3.9347 4.9068 4.7825 4.4414 3.1200 2.5706 3.2238 2.6849 2.5109 3.0717 1.7773
H18 4.2232 2.7989 2.9212 2.4259 1.0971 2.1697 3.9347 4.9068 4.4414 4.7825 2.5706 3.1200 2.6849 3.2238 3.0717 2.5109 1.7773
Maximum atom distance is 8.4706Å 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 112.716 C2 C6 C5 112.446
C3 S4 C5 98.949 S4 C5 C6 110.523
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.599 C1 C2 H12 109.599
C2 C1 H8 111.395 C2 C1 H9 111.035
C2 C1 H10 111.035 C2 C6 H15 109.453
C2 C6 H16 109.453 S4 C3 H7 107.079
S4 C3 H13 110.977 S4 C3 H14 110.977
S4 C5 H17 108.559 S4 C5 H18 108.559
C5 C6 H15 109.358 C5 C6 H16 109.358
C6 C2 H11 109.228 C6 C2 H12 109.228
C6 C5 H17 110.469 C6 C5 H18 110.469
H7 C3 H13 108.961 H7 C3 H14 108.961
H8 C1 H9 107.811 H8 C1 H10 107.811
H9 C1 H10 107.586 H11 C2 H12 106.265
H13 C3 H14 109.806 H15 C6 H16 106.601
H17 C5 H18 108.192

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