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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 CH2CHSCHCH2 (Divinyl sulfide)
1910171554
PBE1PBE/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0137 |
-0.9769 |
-0.0027 |
|
0.0185 |
-0.9767 |
-0.0152 |
| C2 |
1.0792 |
0.3706 |
0.3710 |
|
1.0798 |
0.3713 |
0.3688 |
| C3 |
-1.5606 |
-0.1954 |
-0.0159 |
|
-1.5597 |
-0.2030 |
-0.0085 |
| C4 |
2.2584 |
0.5509 |
-0.2148 |
|
2.2543 |
0.5648 |
-0.2221 |
| C5 |
-1.8177 |
1.1044 |
-0.1330 |
|
-1.8239 |
1.0968 |
-0.1075 |
| H6 |
0.7391 |
1.0052 |
1.1866 |
|
0.7417 |
0.9937 |
1.1946 |
| H7 |
-2.3636 |
-0.9195 |
0.0930 |
|
-2.3584 |
-0.9324 |
0.0963 |
| H8 |
2.9302 |
1.3309 |
0.1292 |
|
2.9244 |
1.3438 |
0.1275 |
| H9 |
2.5955 |
-0.0730 |
-1.0364 |
|
2.5892 |
-0.0469 |
-1.0536 |
| H10 |
-1.0358 |
1.8432 |
-0.2743 |
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-1.0465 |
1.8413 |
-0.2443 |
| H11 |
-2.8414 |
1.4615 |
-0.0983 |
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-2.8492 |
1.4484 |
-0.0618 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.7580 |
1.7577 |
2.7236 |
2.7754 |
2.4226 |
2.3800 |
3.7215 |
2.9242 |
3.0213 |
3.7559 |
| C2 |
1.7580 |
| 2.7274 |
1.3290 |
3.0306 |
1.0879 |
3.6871 |
2.0993 |
2.1158 |
2.6567 |
4.0966 |
| C3 |
1.7577 |
2.7274 |
| 3.8964 |
1.3301 |
2.8594 |
1.0867 |
4.7454 |
4.2813 |
2.1209 |
2.0959 |
| C4 |
2.7236 |
1.3290 |
3.8964 |
| 4.1144 |
2.1163 |
4.8600 |
1.0854 |
1.0852 |
3.5391 |
5.1818 |
| C5 |
2.7754 |
3.0306 |
1.3301 |
4.1144 |
| 2.8790 |
2.1083 |
4.7606 |
4.6560 |
1.0850 |
1.0848 |
| H6 |
2.4226 |
1.0879 |
2.8594 |
2.1163 |
2.8790 |
| 3.8114 |
2.4547 |
3.0904 |
2.4467 |
3.8313 |
| H7 |
2.3800 |
3.6871 |
1.0867 |
4.8600 |
2.1083 |
3.8114 |
| 5.7524 |
5.1560 |
3.0871 |
2.4360 |
| H8 |
3.7215 |
2.0993 |
4.7454 |
1.0854 |
4.7606 |
2.4547 |
5.7524 |
| 1.8551 |
4.0192 |
5.7776 |
| H9 |
2.9242 |
2.1158 |
4.2813 |
1.0852 |
4.6560 |
3.0904 |
5.1560 |
1.8551 |
| 4.1759 |
5.7267 |
| H10 |
3.0213 |
2.6567 |
2.1209 |
3.5391 |
1.0850 |
2.4467 |
3.0871 |
4.0192 |
4.1759 |
| 1.8539 |
| H11 |
3.7559 |
4.0966 |
2.0959 |
5.1818 |
1.0848 |
3.8313 |
2.4360 |
5.7776 |
5.7267 |
1.8539 |
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Maximum atom distance is 5.7776Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
123.232 |
|
S1 |
C3 |
C5 |
127.463 |
|
C2 |
S1 |
C3 |
101.752 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
114.641 |
|
S1 |
C3 |
H7 |
111.399 |
|
C2 |
C4 |
H8 |
120.460 |
|
C2 |
C4 |
H9 |
122.094 |
|
C3 |
C5 |
H10 |
122.517 |
|
C3 |
C5 |
H11 |
120.088 |
|
C4 |
C2 |
H6 |
121.923 |
|
C5 |
C3 |
H7 |
121.137 |
|
H8 |
C4 |
H9 |
117.441 |
|
H10 |
C5 |
H11 |
117.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.