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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

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8683 -2.0737 0.0000   3.5299 0.2600 0.0000
C2 -2.1922 -0.7097 0.0000   2.2385 -0.5463 0.0000
C3 2.2815 2.1228 0.0000   -3.0561 -0.6097 0.0000
S4 1.8082 0.3785 0.0000   -1.7378 0.6267 0.0000
C5 0.0000 0.5603 0.0000   -0.2940 -0.4770 0.0000
C6 -0.6696 -0.8062 0.0000   0.9930 0.3349 0.0000
H7 3.3713 2.1616 0.0000   -4.0041 -0.0708 0.0000
H8 -3.9568 -1.9807 0.0000   4.4076 -0.3904 0.0000
H9 -2.5843 -2.6547 0.8820   3.5930 0.9036 0.8820
H10 -2.5843 -2.6547 -0.8820   3.5930 0.9036 -0.8820
H11 -2.5183 -0.1370 0.8761   2.2156 -1.2049 0.8761
H12 -2.5183 -0.1370 -0.8761   2.2156 -1.2049 -0.8761
H13 1.9151 2.6350 0.8921   -3.0130 -1.2381 0.8921
H14 1.9151 2.6350 -0.8921   -3.0130 -1.2381 -0.8921
H15 -0.3379 -1.3726 -0.8775   1.0079 0.9911 -0.8775
H16 -0.3379 -1.3726 0.8775   1.0079 0.9911 0.8775
H17 -0.3014 1.1307 -0.8849   -0.3368 -1.1207 -0.8849
H18 -0.3014 1.1307 0.8849   -0.3368 -1.1207 0.8849
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5224 6.6432 5.2804 3.8943 2.5379 7.5413 1.0925 1.0937 1.0937 2.1543 2.1543 6.7712 6.7712 2.7685 2.7685 4.2001 4.2001
C2 1.5224 5.2950 4.1457 2.5335 1.5257 6.2607 2.1746 2.1713 2.1713 1.0963 1.0963 5.3715 5.3715 2.1559 2.1559 2.7831 2.7831
C3 6.6432 5.2950 1.8074 2.7653 4.1579 1.0905 7.4669 6.8760 6.8760 5.3771 5.3771 1.0920 1.0920 4.4553 4.4553 2.9049 2.9049
S4 5.2804 4.1457 1.8074 1.8173 2.7464 2.3713 6.2290 5.4104 5.4104 4.4443 4.4443 2.4289 2.4289 2.9055 2.9055 2.4081 2.4081
C5 3.8943 2.5335 2.7653 1.8173 1.5217 3.7323 4.7024 4.2182 4.2182 2.7561 2.7561 2.9611 2.9611 2.1495 2.1495 1.0951 1.0951
C6 2.5379 1.5257 4.1579 2.7464 1.5217 5.0136 3.4907 2.8038 2.8038 2.1525 2.1525 4.3953 4.3953 1.0958 1.0958 2.1611 2.1611
H7 7.5413 6.2607 1.0905 2.3713 3.7323 5.0136 8.4178 7.7100 7.7100 6.3827 6.3827 1.7722 1.7722 5.1979 5.1979 3.9159 3.9159
H8 1.0925 2.1746 7.4669 6.2290 4.7024 3.4907 8.4178 1.7652 1.7652 2.4971 2.4971 7.5219 7.5219 3.7731 3.7731 4.8812 4.8812
H9 1.0937 2.1713 6.8760 5.4104 4.2182 2.8038 7.7100 1.7652 1.7639 2.5186 3.0715 6.9445 7.1675 3.1282 2.5865 4.7606 4.4206
H10 1.0937 2.1713 6.8760 5.4104 4.2182 2.8038 7.7100 1.7652 1.7639 3.0715 2.5186 7.1675 6.9445 2.5865 3.1282 4.4206 4.7606
H11 2.1543 1.0963 5.3771 4.4443 2.7561 2.1525 6.3827 2.4971 2.5186 3.0715 1.7522 5.2287 5.5196 3.0588 2.5062 3.1021 2.5539
H12 2.1543 1.0963 5.3771 4.4443 2.7561 2.1525 6.3827 2.4971 3.0715 2.5186 1.7522 5.5196 5.2287 2.5062 3.0588 2.5539 3.1021
H13 6.7712 5.3715 1.0920 2.4289 2.9611 4.3953 1.7722 7.5219 6.9445 7.1675 5.2287 5.5196 1.7842 4.9263 4.5975 3.2146 2.6787
H14 6.7712 5.3715 1.0920 2.4289 2.9611 4.3953 1.7722 7.5219 7.1675 6.9445 5.5196 5.2287 1.7842 4.5975 4.9263 2.6787 3.2146
H15 2.7685 2.1559 4.4553 2.9055 2.1495 1.0958 5.1979 3.7731 3.1282 2.5865 3.0588 2.5062 4.9263 4.5975 1.7550 2.5036 3.0617
H16 2.7685 2.1559 4.4553 2.9055 2.1495 1.0958 5.1979 3.7731 2.5865 3.1282 2.5062 3.0588 4.5975 4.9263 1.7550 3.0617 2.5036
H17 4.2001 2.7831 2.9049 2.4081 1.0951 2.1611 3.9159 4.8812 4.7606 4.4206 3.1021 2.5539 3.2146 2.6787 2.5036 3.0617 1.7698
H18 4.2001 2.7831 2.9049 2.4081 1.0951 2.1611 3.9159 4.8812 4.4206 4.7606 2.5539 3.1021 2.6787 3.2146 3.0617 2.5036 1.7698
Maximum atom distance is 8.4178Å 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 112.741 C2 C6 C5 112.479
C3 S4 C5 99.440 S4 C5 C6 110.361
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.629 C1 C2 H12 109.629
C2 C1 H8 111.479 C2 C1 H9 111.140
C2 C1 H10 111.140 C2 C6 H15 109.557
C2 C6 H16 109.557 S4 C3 H7 107.220
S4 C3 H13 111.395 S4 C3 H14 111.395
S4 C5 H17 109.023 S4 C5 H18 109.023
C5 C6 H15 109.327 C5 C6 H16 109.327
C6 C2 H11 109.264 C6 C2 H12 109.264
C6 C5 H17 110.282 C6 C5 H18 110.282
H7 C3 H13 108.583 H7 C3 H14 108.583
H8 C1 H9 107.699 H8 C1 H10 107.699
H9 C1 H10 107.497 H11 C2 H12 106.096
H13 C3 H14 109.558 H15 C6 H16 106.409
H17 C5 H18 107.814

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