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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 6.2994Å
between atoms H7 and H15.
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.