|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHSCHCH2 (Divinyl sulfide)
1910171554
PBEPBEultrafine/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0285 |
-0.9633 |
0.0083 |
|
0.0316 |
-0.9632 |
-0.0051 |
| C2 |
1.0864 |
0.4250 |
0.3138 |
|
1.0868 |
0.4242 |
0.3135 |
| C3 |
-1.5801 |
-0.2217 |
-0.0093 |
|
-1.5794 |
-0.2267 |
-0.0036 |
| C4 |
2.3226 |
0.5297 |
-0.1885 |
|
2.3198 |
0.5399 |
-0.1941 |
| C5 |
-1.8950 |
1.0746 |
-0.1327 |
|
-1.8992 |
1.0701 |
-0.1073 |
| H6 |
0.6844 |
1.1555 |
1.0221 |
|
0.6865 |
1.1436 |
1.0341 |
| H7 |
-2.3557 |
-0.9841 |
0.1008 |
|
-2.3520 |
-0.9930 |
0.1004 |
| H8 |
2.9759 |
1.3455 |
0.1251 |
|
2.9723 |
1.3533 |
0.1271 |
| H9 |
2.7234 |
-0.1892 |
-0.9048 |
|
2.7189 |
-0.1679 |
-0.9225 |
| H10 |
-1.1463 |
1.8543 |
-0.2766 |
|
-1.1538 |
1.8541 |
-0.2447 |
| H11 |
-2.9403 |
1.3841 |
-0.0996 |
|
-2.9452 |
1.3757 |
-0.0641 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.7720 |
1.7714 |
2.7442 |
2.8058 |
2.4387 |
2.3861 |
3.7458 |
2.9489 |
3.0659 |
3.7862 |
| C2 |
1.7720 |
| 2.7628 |
1.3384 |
3.0839 |
1.0940 |
3.7255 |
2.1102 |
2.1312 |
2.7159 |
4.1599 |
| C3 |
1.7714 |
2.7628 |
| 3.9784 |
1.3397 |
2.8440 |
1.0932 |
4.8199 |
4.3958 |
2.1375 |
2.1064 |
| C4 |
2.7442 |
1.3384 |
3.9784 |
| 4.2530 |
2.1308 |
4.9256 |
1.0912 |
1.0912 |
3.7142 |
5.3325 |
| C5 |
2.8058 |
3.0839 |
1.3397 |
4.2530 |
| 2.8273 |
2.1225 |
4.8853 |
4.8501 |
1.0905 |
1.0906 |
| H6 |
2.4387 |
1.0940 |
2.8440 |
2.1308 |
2.8273 |
| 3.8300 |
2.4681 |
3.1111 |
2.3509 |
3.8012 |
| H7 |
2.3861 |
3.7255 |
1.0932 |
4.9256 |
2.1225 |
3.8300 |
| 5.8184 |
5.2384 |
3.1083 |
2.4474 |
| H8 |
3.7458 |
2.1102 |
4.8199 |
1.0912 |
4.8853 |
2.4681 |
5.8184 |
| 1.8654 |
4.1729 |
5.9206 |
| H9 |
2.9489 |
2.1312 |
4.3958 |
1.0912 |
4.8501 |
3.1111 |
5.2384 |
1.8654 |
| 4.4210 |
5.9331 |
| H10 |
3.0659 |
2.7159 |
2.1375 |
3.7142 |
1.0905 |
2.3509 |
3.1083 |
4.1729 |
4.4210 |
| 1.8630 |
| H11 |
3.7862 |
4.1599 |
2.1064 |
5.3325 |
1.0906 |
3.8012 |
2.4474 |
5.9206 |
5.9331 |
1.8630 |
|
Maximum atom distance is 5.9331Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
123.233 |
|
S1 |
C3 |
C5 |
128.279 |
|
C2 |
S1 |
C3 |
102.467 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
114.540 |
|
S1 |
C3 |
H7 |
110.570 |
|
C2 |
C4 |
H8 |
120.243 |
|
C2 |
C4 |
H9 |
122.283 |
|
C3 |
C5 |
H10 |
122.857 |
|
C3 |
C5 |
H11 |
119.808 |
|
C4 |
C2 |
H6 |
122.013 |
|
C5 |
C3 |
H7 |
121.151 |
|
H8 |
C4 |
H9 |
117.468 |
|
H10 |
C5 |
H11 |
117.332 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.