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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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -3.0506 -1.9000 0.0000   3.5936 0.0463 0.0000
C2 -2.2855 -0.5589 0.0000   2.2447 -0.7051 0.0000
C3 2.4829 2.0360 0.0000   -3.1783 -0.4565 0.0000
S4 1.8794 0.2337 0.0000   -1.7289 0.7730 0.0000
C5 0.0000 0.5670 0.0000   -0.2935 -0.4851 0.0000
C6 -0.7533 -0.7703 0.0000   1.0433 0.2690 0.0000
H7 3.5727 1.9918 0.0000   -4.0878 0.1455 0.0000
H8 -4.1334 -1.7341 0.0000   4.4341 -0.6563 0.0000
H9 -2.7936 -2.4895 0.8877   3.6789 0.6837 0.8877
H10 -2.7936 -2.4895 -0.8877   3.6789 0.6837 -0.8877
H11 -2.5686 0.0268 0.8842   2.1837 -1.3528 0.8842
H12 -2.5686 0.0268 -0.8842   2.1837 -1.3528 -0.8842
H13 2.1285 2.5428 0.8990   -3.1375 -1.0736 0.8990
H14 2.1285 2.5428 -0.8990   -3.1375 -1.0736 -0.8990
H15 -0.4656 -1.3504 -0.8854   1.0974 0.9143 -0.8854
H16 -0.4656 -1.3504 0.8854   1.0974 0.9143 0.8854
H17 -0.2359 1.1505 -0.8941   -0.3938 -1.1064 -0.8941
H18 -0.2359 1.1505 0.8941   -0.3938 -1.1064 0.8941
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5440 6.7906 5.3719 3.9233 2.5601 7.6821 1.0955 1.0962 1.0962 2.1741 2.1741 6.8826 6.8826 2.7872 2.7872 4.2459 4.2459
C2 1.5440 5.4288 4.2397 2.5478 1.5467 6.3894 2.1899 2.1848 2.1848 1.0978 1.0978 5.4692 5.4692 2.1732 2.1732 2.8147 2.8147
C3 6.7906 5.4288 1.9007 2.8850 4.2835 1.0907 7.6151 7.0078 7.0078 5.5079 5.5079 1.0912 1.0912 4.5766 4.5766 2.9959 2.9959
S4 5.3719 4.2397 1.9007 1.9087 2.8176 2.4409 6.3266 5.4809 5.4809 4.5398 4.5398 2.4904 2.4904 2.9651 2.9651 2.4727 2.4727
C5 3.9233 2.5478 2.8850 1.9087 1.5348 3.8463 4.7307 4.2349 4.2349 2.7698 2.7698 3.0402 3.0402 2.1626 2.1626 1.0934 1.0934
C6 2.5601 1.5467 4.2835 2.8176 1.5348 5.1326 3.5148 2.8119 2.8119 2.1709 2.1709 4.4821 4.4821 1.0969 1.0969 2.1810 2.1810
H7 7.6821 6.3894 1.0907 2.4409 3.8463 5.1326 8.5595 7.8358 7.8358 6.5084 6.5084 1.7882 1.7882 5.3162 5.3162 4.0016 4.0016
H8 1.0955 2.1899 7.6151 6.3266 4.7307 3.5148 8.5595 1.7760 1.7760 2.5162 2.5162 7.6362 7.6362 3.7926 3.7926 4.9306 4.9306
H9 1.0962 2.1848 7.0078 5.4809 4.2349 2.8119 7.8358 1.7760 1.7755 2.5264 3.0859 7.0393 7.2625 3.1403 2.5917 4.7923 4.4487
H10 1.0962 2.1848 7.0078 5.4809 4.2349 2.8119 7.8358 1.7760 1.7755 3.0859 2.5264 7.2625 7.0393 2.5917 3.1403 4.4487 4.7923
H11 2.1741 1.0978 5.5079 4.5398 2.7698 2.1709 6.5084 2.5162 2.5264 3.0859 1.7685 5.3286 5.6190 3.0743 2.5139 3.1412 2.5893
H12 2.1741 1.0978 5.5079 4.5398 2.7698 2.1709 6.5084 2.5162 3.0859 2.5264 1.7685 5.6190 5.3286 2.5139 3.0743 2.5893 3.1412
H13 6.8826 5.4692 1.0912 2.4904 3.0402 4.4821 1.7882 7.6362 7.0393 7.2625 5.3286 5.6190 1.7979 5.0070 4.6783 3.2778 2.7439
H14 6.8826 5.4692 1.0912 2.4904 3.0402 4.4821 1.7882 7.6362 7.2625 7.0393 5.6190 5.3286 1.7979 4.6783 5.0070 2.7439 3.2778
H15 2.7872 2.1732 4.5766 2.9651 2.1626 1.0969 5.3162 3.7926 3.1403 2.5917 3.0743 2.5139 5.0070 4.6783 1.7708 2.5114 3.0780
H16 2.7872 2.1732 4.5766 2.9651 2.1626 1.0969 5.3162 3.7926 2.5917 3.1403 2.5139 3.0743 4.6783 5.0070 1.7708 3.0780 2.5114
H17 4.2459 2.8147 2.9959 2.4727 1.0934 2.1810 4.0016 4.9306 4.7923 4.4487 3.1412 2.5893 3.2778 2.7439 2.5114 3.0780 1.7883
H18 4.2459 2.8147 2.9959 2.4727 1.0934 2.1810 4.0016 4.9306 4.4487 4.7923 2.5893 3.1412 2.7439 3.2778 3.0780 2.5114 1.7883
Maximum atom distance is 8.5595Å 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 111.849 C2 C6 C5 111.539
C3 S4 C5 98.459 S4 C5 C6 109.338
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.613 C1 C2 H12 109.613
C2 C1 H8 110.989 C2 C1 H9 110.543
C2 C1 H10 110.543 C2 C6 H15 109.397
C2 C6 H16 109.397 S4 C3 H7 106.193
S4 C3 H13 109.712 S4 C3 H14 109.712
S4 C5 H17 107.795 S4 C5 H18 107.795
C5 C6 H15 109.391 C5 C6 H16 109.391
C6 C2 H11 109.172 C6 C2 H12 109.172
C6 C5 H17 111.044 C6 C5 H18 111.044
H7 C3 H13 110.083 H7 C3 H14 110.083
H8 C1 H9 108.255 H8 C1 H10 108.255
H9 C1 H10 108.160 H11 C2 H12 107.313
H13 C3 H14 110.946 H15 C6 H16 107.643
H17 C5 H18 109.713

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