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Geometry for C5H12S (Propane, 2-(ethylthio)-) 1A' C1

1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N

MP2/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6667 0.8377 0.0000   -2.4727 0.9985 0.8377
C2 1.4362 -0.0592 0.0000   -1.3317 0.5378 -0.0592
C3 -1.3894 -1.1041 1.2631   0.8153 -1.6914 -1.1041
C4 -1.3894 -1.1041 -1.2631   1.7612 0.6510 -1.1041
S5 -0.0486 0.9927 0.0000   0.0450 -0.0182 0.9927
C6 -1.3894 -0.2530 0.0000   1.2883 -0.5202 -0.2530
H7 3.5732 0.2256 0.0000   -3.3132 1.3380 0.2256
H8 -2.2837 0.3816 0.0000   2.1176 -0.8551 0.3816
H9 -1.4099 -0.4774 2.1576   0.4995 -2.5286 -0.4774
H10 -1.4099 -0.4774 -2.1576   2.1153 1.4727 -0.4774
H11 2.6849 1.4775 0.8856   -2.8212 0.1842 1.4775
H12 2.6849 1.4775 -0.8856   -2.1580 1.8265 1.4775
H13 1.4367 -0.6979 -0.8872   -1.0000 1.3606 -0.6979
H14 1.4367 -0.6979 0.8872   -1.6644 -0.2847 -0.6979
H15 -2.2696 -1.7561 1.2718   1.6282 -2.0291 -1.7561
H16 -2.2696 -1.7561 -1.2718   2.5807 0.3294 -1.7561
H17 -0.5026 -1.7433 1.3091   -0.0241 -1.4020 -1.7433
H18 -0.5026 -1.7433 -1.3091   0.9563 1.0256 -1.7433
Atom - Atom Distances (Å)
  C1 C2 C3 C4 S5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5227 4.6709 4.6709 2.7197 4.2002 1.0938 4.9714 4.7962 4.7962 1.0927 1.0927 2.1583 2.1583 5.7195 5.7195 4.2919 4.2919
C2 1.5227 3.2666 3.2666 1.8196 2.8322 2.1559 3.7459 3.5959 3.5959 2.1692 2.1692 1.0932 1.0932 4.2696 4.2696 2.8825 2.8825
C3 4.6709 3.2666 2.5262 2.7910 1.5231 5.2906 2.1454 1.0924 3.4777 4.8381 5.2803 3.5743 2.8798 1.0954 2.7614 1.0941 2.7948
C4 4.6709 3.2666 2.5262 2.7910 1.5231 5.2906 2.1454 3.4777 1.0924 5.2803 4.8381 2.8798 3.5743 2.7614 1.0954 2.7948 1.0941
S5 2.7197 1.8196 2.7910 2.7910 1.8301 3.7021 2.3172 2.9444 2.9444 2.9140 2.9140 2.4190 2.4190 3.7558 3.7558 3.0669 3.0669
C6 4.2002 2.8322 1.5231 1.5231 1.8301 4.9856 1.0966 2.1693 2.1693 4.5143 4.5143 2.9953 2.9953 2.1568 2.1568 2.1728 2.1728
H7 1.0938 2.1559 5.2906 5.2906 3.7021 4.9856 5.8590 5.4755 5.4755 1.7722 1.7722 2.4909 2.4909 6.2994 6.2994 4.7120 4.7120
H8 4.9714 3.7459 2.1454 2.1454 2.3172 1.0966 5.8590 2.4813 2.4813 5.1646 5.1646 3.9742 3.9742 2.4875 2.4875 3.0661 3.0661
H9 4.7962 3.5959 1.0924 3.4777 2.9444 2.1693 5.4755 2.4813 4.3152 4.7125 5.4636 4.1741 3.1251 1.7772 3.7596 1.7736 3.8004
H10 4.7962 3.5959 3.4777 1.0924 2.9444 2.1693 5.4755 2.4813 4.3152 5.4636 4.7125 3.1251 4.1741 3.7596 1.7772 3.8004 1.7736
H11 1.0927 2.1692 4.8381 5.2803 2.9140 4.5143 1.7722 5.1646 4.7125 5.4636 1.7712 3.0714 2.5081 5.9290 6.2974 4.5512 5.0350
H12 1.0927 2.1692 5.2803 4.8381 2.9140 4.5143 1.7722 5.1646 5.4636 4.7125 1.7712 2.5081 3.0714 6.2974 5.9290 5.0350 4.5512
H13 2.1583 1.0932 3.5743 2.8798 2.4190 2.9953 2.4909 3.9742 4.1741 3.1251 3.0714 2.5081 1.7744 4.4179 3.8735 3.1109 2.2432
H14 2.1583 1.0932 2.8798 3.5743 2.4190 2.9953 2.4909 3.9742 3.1251 4.1741 2.5081 3.0714 1.7744 3.8735 4.4179 2.2432 3.1109
H15 5.7195 4.2696 1.0954 2.7614 3.7558 2.1568 6.2994 2.4875 1.7772 3.7596 5.9290 6.2974 4.4179 3.8735 2.5436 1.7674 3.1278
H16 5.7195 4.2696 2.7614 1.0954 3.7558 2.1568 6.2994 2.4875 3.7596 1.7772 6.2974 5.9290 3.8735 4.4179 2.5436 3.1278 1.7674
H17 4.2919 2.8825 1.0941 2.7948 3.0669 2.1728 4.7120 3.0661 1.7736 3.8004 4.5512 5.0350 3.1109 2.2432 1.7674 3.1278 2.6181
H18 4.2919 2.8825 2.7948 1.0941 3.0669 2.1728 4.7120 3.0661 3.8004 1.7736 5.0350 4.5512 2.2432 3.1109 3.1278 1.7674 2.6181
Maximum atom distance is 6.2994Å between atoms H7 and H15.
picture of Propane, 2-(ethylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S5 108.596 C2 S5 C6 101.790
C3 C6 C4 112.051 C3 C6 S5 112.356
C4 C6 S5 112.356
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 110.105 C1 C2 H14 110.105
C2 C1 H7 109.886 C2 C1 H11 111.000
C2 C1 H12 111.000 C3 C6 H8 108.867
C4 C6 H8 108.867 S5 C2 H13 109.765
S5 C2 H14 109.765 S5 C6 H8 101.749
C6 C3 H9 111.007 C6 C3 H15 109.829
C6 C3 H17 111.182 C6 C4 H10 111.007
C6 C4 H16 109.829 C6 C4 H18 111.182
H7 C1 H11 108.292 H7 C1 H12 108.292
H9 C3 H15 108.652 H9 C3 H17 108.423
H10 C4 H16 108.652 H10 C4 H18 108.423
H11 C1 H12 108.282 H13 C2 H14 108.497
H15 C3 H17 107.648 H16 C4 H18 107.648

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