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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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Geometry for CH2CHSCHCH2 (Divinyl sulfide)
1910171554
B2PLYP=FULLultrafine/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0192 |
-0.9815 |
0.0105 |
|
-0.0141 |
-0.9814 |
-0.0207 |
C2 |
1.0846 |
0.3926 |
0.3593 |
|
-1.0890 |
0.3906 |
-0.3480 |
C3 |
-1.5732 |
-0.2058 |
-0.0294 |
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1.5744 |
-0.1978 |
0.0168 |
C4 |
2.2853 |
0.5482 |
-0.2196 |
|
-2.2866 |
0.5338 |
0.2405 |
C5 |
-1.8463 |
1.1061 |
-0.1274 |
|
1.8413 |
1.1145 |
0.1268 |
H6 |
0.7310 |
1.0650 |
1.1444 |
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-0.7442 |
1.0730 |
-1.1282 |
H7 |
-2.3750 |
-0.9436 |
0.0390 |
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2.3795 |
-0.9306 |
-0.0647 |
H8 |
2.9528 |
1.3459 |
0.1060 |
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-2.9605 |
1.3313 |
-0.0722 |
H9 |
2.6327 |
-0.1155 |
-1.0107 |
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-2.6253 |
-0.1401 |
1.0269 |
H10 |
-1.0690 |
1.8622 |
-0.2250 |
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1.0607 |
1.8654 |
0.2375 |
H11 |
-2.8819 |
1.4434 |
-0.1194 |
|
2.8751 |
1.4573 |
0.1155 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
S1 |
| 1.7734 |
1.7717 |
2.7438 |
2.8031 |
2.4455 |
2.3946 |
3.7460 |
2.9366 |
3.0539 |
3.7833 |
C2 |
1.7734 |
| 2.7519 |
1.3421 |
3.0555 |
1.0924 |
3.7224 |
2.1127 |
2.1289 |
2.6719 |
4.1311 |
C3 |
1.7717 |
2.7519 |
| 3.9361 |
1.3437 |
2.8813 |
1.0917 |
4.7865 |
4.3198 |
2.1376 |
2.1074 |
C4 |
2.7438 |
1.3421 |
3.9361 |
| 4.1701 |
2.1315 |
4.9001 |
1.0898 |
1.0896 |
3.6025 |
5.2452 |
C5 |
2.8031 |
3.0555 |
1.3437 |
4.1701 |
| 2.8743 |
2.1233 |
4.8108 |
4.7259 |
1.0888 |
1.0892 |
H6 |
2.4455 |
1.0924 |
2.8813 |
2.1315 |
2.8743 |
| 3.8605 |
2.4686 |
3.1072 |
2.3981 |
3.8463 |
H7 |
2.3946 |
3.7224 |
1.0917 |
4.9001 |
2.1233 |
3.8605 |
| 5.7993 |
5.1831 |
3.1061 |
2.4454 |
H8 |
3.7460 |
2.1127 |
4.7865 |
1.0898 |
4.8108 |
2.4686 |
5.7993 |
| 1.8669 |
4.0683 |
5.8399 |
H9 |
2.9366 |
2.1289 |
4.3198 |
1.0896 |
4.7259 |
3.1072 |
5.1831 |
1.8669 |
| 4.2698 |
5.7997 |
H10 |
3.0539 |
2.6719 |
2.1376 |
3.6025 |
1.0888 |
2.3981 |
3.1061 |
4.0683 |
4.2698 |
| 1.8637 |
H11 |
3.7833 |
4.1311 |
2.1074 |
5.2452 |
1.0892 |
3.8463 |
2.4454 |
5.8399 |
5.7997 |
1.8637 |
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Maximum atom distance is 5.8399Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
C4 |
122.854 |
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S1 |
C3 |
C5 |
127.723 |
C2 |
S1 |
C3 |
101.836 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H6 |
115.075 |
|
S1 |
C3 |
H7 |
111.272 |
C2 |
C4 |
H8 |
120.265 |
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C2 |
C4 |
H9 |
121.858 |
C3 |
C5 |
H10 |
122.648 |
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C3 |
C5 |
H11 |
119.677 |
C4 |
C2 |
H6 |
121.884 |
|
C5 |
C3 |
H7 |
121.005 |
H8 |
C4 |
H9 |
117.871 |
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H10 |
C5 |
H11 |
117.674 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.