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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
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0221 |
-0.9670 |
0.0023 |
|
0.0259 |
-0.9668 |
-0.0107 |
| C2 |
1.0837 |
0.3979 |
0.3453 |
|
1.0842 |
0.3977 |
0.3440 |
| C3 |
-1.5704 |
-0.2111 |
-0.0112 |
|
-1.5695 |
-0.2172 |
-0.0045 |
| C4 |
2.2920 |
0.5393 |
-0.2026 |
|
2.2886 |
0.5511 |
-0.2093 |
| C5 |
-1.8609 |
1.0863 |
-0.1353 |
|
-1.8660 |
1.0805 |
-0.1096 |
| H6 |
0.7172 |
1.0808 |
1.1107 |
|
0.7197 |
1.0689 |
1.1206 |
| H7 |
-2.3589 |
-0.9520 |
0.1049 |
|
-2.3544 |
-0.9628 |
0.1065 |
| H8 |
2.9560 |
1.3346 |
0.1256 |
|
2.9514 |
1.3447 |
0.1254 |
| H9 |
2.6609 |
-0.1318 |
-0.9735 |
|
2.6554 |
-0.1082 |
-0.9912 |
| H10 |
-1.1002 |
1.8471 |
-0.2839 |
|
-1.1092 |
1.8462 |
-0.2527 |
| H11 |
-2.8946 |
1.4179 |
-0.0973 |
|
-2.9007 |
1.4074 |
-0.0610 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.7629 |
1.7628 |
2.7319 |
2.7894 |
2.4300 |
2.3832 |
3.7309 |
2.9348 |
3.0431 |
3.7689 |
| C2 |
1.7629 |
| 2.7463 |
1.3342 |
3.0620 |
1.0893 |
3.7056 |
2.1049 |
2.1230 |
2.6955 |
4.1308 |
| C3 |
1.7628 |
2.7463 |
| 3.9392 |
1.3353 |
2.8567 |
1.0882 |
4.7849 |
4.3400 |
2.1287 |
2.1011 |
| C4 |
2.7319 |
1.3342 |
3.9392 |
| 4.1894 |
2.1209 |
4.8938 |
1.0867 |
1.0865 |
3.6365 |
5.2616 |
| C5 |
2.7894 |
3.0620 |
1.3353 |
4.1894 |
| 2.8634 |
2.1120 |
4.8303 |
4.7575 |
1.0860 |
1.0863 |
| H6 |
2.4300 |
1.0893 |
2.8567 |
2.1209 |
2.8634 |
| 3.8218 |
2.4590 |
3.0971 |
2.4156 |
3.8234 |
| H7 |
2.3832 |
3.7056 |
1.0882 |
4.8938 |
2.1120 |
3.8218 |
| 5.7859 |
5.1994 |
3.0936 |
2.4382 |
| H8 |
3.7309 |
2.1049 |
4.7849 |
1.0867 |
4.8303 |
2.4590 |
5.7859 |
| 1.8561 |
4.1089 |
5.8554 |
| H9 |
2.9348 |
2.1230 |
4.3400 |
1.0865 |
4.7575 |
3.0971 |
5.1994 |
1.8561 |
| 4.3055 |
5.8338 |
| H10 |
3.0431 |
2.6955 |
2.1287 |
3.6365 |
1.0860 |
2.4156 |
3.0936 |
4.1089 |
4.3055 |
| 1.8544 |
| H11 |
3.7689 |
4.1308 |
2.1011 |
5.2616 |
1.0863 |
3.8234 |
2.4382 |
5.8554 |
5.8338 |
1.8544 |
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Maximum atom distance is 5.8554Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
123.197 |
|
S1 |
C3 |
C5 |
127.873 |
|
C2 |
S1 |
C3 |
102.330 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
114.800 |
|
S1 |
C3 |
H7 |
111.209 |
|
C2 |
C4 |
H8 |
120.449 |
|
C2 |
C4 |
H9 |
122.234 |
|
C3 |
C5 |
H10 |
122.743 |
|
C3 |
C5 |
H11 |
120.027 |
|
C4 |
C2 |
H6 |
121.795 |
|
C5 |
C3 |
H7 |
120.917 |
|
H8 |
C4 |
H9 |
117.310 |
|
H10 |
C5 |
H11 |
117.228 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.