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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
MP2/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0101 |
-0.9979 |
-0.0002 |
|
-0.0052 |
-0.9978 |
-0.0152 |
C2 |
1.0680 |
0.3639 |
0.3876 |
|
-1.0721 |
0.3645 |
-0.3756 |
C3 |
-1.5577 |
-0.1844 |
-0.0307 |
|
1.5588 |
-0.1771 |
0.0187 |
C4 |
2.2353 |
0.5627 |
-0.2275 |
|
-2.2367 |
0.5479 |
0.2493 |
C5 |
-1.7804 |
1.1296 |
-0.1250 |
|
1.7756 |
1.1364 |
0.1320 |
H6 |
0.7577 |
0.9687 |
1.2325 |
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-0.7698 |
0.9838 |
-1.2129 |
H7 |
-2.3816 |
-0.8830 |
0.0540 |
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2.3856 |
-0.8701 |
-0.0817 |
H8 |
2.9070 |
1.3395 |
0.1123 |
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-2.9141 |
1.3265 |
-0.0745 |
H9 |
2.5390 |
-0.0380 |
-1.0739 |
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-2.5324 |
-0.0673 |
1.0881 |
H10 |
-0.9793 |
1.8462 |
-0.2388 |
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0.9716 |
1.8472 |
0.2615 |
H11 |
-2.7948 |
1.5030 |
-0.1096 |
|
2.7880 |
1.5150 |
0.1163 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
S1 |
| 1.7675 |
1.7665 |
2.7274 |
2.7835 |
2.4384 |
2.3951 |
3.7240 |
2.9103 |
3.0207 |
3.7595 |
C2 |
1.7675 |
| 2.7148 |
1.3344 |
2.9938 |
1.0844 |
3.6832 |
2.0998 |
2.1122 |
2.6041 |
4.0579 |
C3 |
1.7665 |
2.7148 |
| 3.8709 |
1.3361 |
2.8786 |
1.0835 |
4.7198 |
4.2300 |
2.1216 |
2.0938 |
C4 |
2.7274 |
1.3344 |
3.8709 |
| 4.0569 |
2.1166 |
4.8462 |
1.0817 |
1.0814 |
3.4614 |
5.1186 |
C5 |
2.7835 |
2.9938 |
1.3361 |
4.0569 |
| 2.8829 |
2.1080 |
4.6981 |
4.5740 |
1.0809 |
1.0810 |
H6 |
2.4384 |
1.0844 |
2.8786 |
2.1166 |
2.8829 |
| 3.8305 |
2.4519 |
3.0832 |
2.4397 |
3.8350 |
H7 |
2.3951 |
3.6832 |
1.0835 |
4.8462 |
2.1080 |
3.8305 |
| 5.7369 |
5.1185 |
3.0823 |
2.4269 |
H8 |
3.7240 |
2.0998 |
4.7198 |
1.0817 |
4.6981 |
2.4519 |
5.7369 |
| 1.8547 |
3.9349 |
5.7085 |
H9 |
2.9103 |
2.1122 |
4.2300 |
1.0814 |
4.5740 |
3.0832 |
5.1185 |
1.8547 |
| 4.0775 |
5.6351 |
H10 |
3.0207 |
2.6041 |
2.1216 |
3.4614 |
1.0809 |
2.4397 |
3.0823 |
3.9349 |
4.0775 |
| 1.8522 |
H11 |
3.7595 |
4.0579 |
2.0938 |
5.1186 |
1.0810 |
3.8350 |
2.4269 |
5.7085 |
5.6351 |
1.8522 |
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Maximum atom distance is 5.7369Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
C4 |
122.497 |
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S1 |
C3 |
C5 |
127.017 |
C2 |
S1 |
C3 |
100.381 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
H6 |
115.427 |
|
S1 |
C3 |
H7 |
112.125 |
C2 |
C4 |
H8 |
120.356 |
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C2 |
C4 |
H9 |
121.582 |
C3 |
C5 |
H10 |
122.407 |
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C3 |
C5 |
H11 |
119.676 |
C4 |
C2 |
H6 |
121.763 |
|
C5 |
C3 |
H7 |
120.852 |
H8 |
C4 |
H9 |
118.062 |
|
H10 |
C5 |
H11 |
117.905 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.