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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
HF/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0116 |
-0.9828 |
0.0007 |
|
-0.0031 |
-0.9828 |
-0.0075 |
| C2 |
1.1104 |
0.3423 |
0.4049 |
|
-1.1157 |
0.3354 |
-0.3959 |
| C3 |
-1.5622 |
-0.1799 |
-0.0364 |
|
1.5639 |
-0.1665 |
0.0259 |
| C4 |
2.2326 |
0.5687 |
-0.2470 |
|
-2.2359 |
0.5475 |
0.2643 |
| C5 |
-1.8157 |
1.1111 |
-0.1157 |
|
1.8067 |
1.1261 |
0.1126 |
| H6 |
0.8399 |
0.9179 |
1.2734 |
|
-0.8555 |
0.9193 |
-1.2620 |
| H7 |
-2.3665 |
-0.8934 |
0.0134 |
|
2.3740 |
-0.8726 |
-0.0338 |
| H8 |
2.9173 |
1.3272 |
0.0898 |
|
-2.9292 |
1.3022 |
-0.0632 |
| H9 |
2.5090 |
0.0057 |
-1.1204 |
|
-2.5022 |
-0.0240 |
1.1353 |
| H10 |
-1.0428 |
1.8540 |
-0.1876 |
|
1.0277 |
1.8617 |
0.1943 |
| H11 |
-2.8330 |
1.4595 |
-0.1148 |
|
2.8208 |
1.4833 |
0.1081 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| S1 |
| 1.7682 |
1.7671 |
2.7205 |
2.7816 |
2.4328 |
2.3798 |
3.7130 |
2.9105 |
3.0323 |
3.7509 |
| C2 |
1.7682 |
| 2.7586 |
1.3174 |
3.0699 |
1.0765 |
3.7106 |
2.0819 |
2.0967 |
2.6967 |
4.1314 |
| C3 |
1.7671 |
2.7586 |
| 3.8736 |
1.3181 |
2.9480 |
1.0764 |
4.7278 |
4.2171 |
2.1046 |
2.0757 |
| C4 |
2.7205 |
1.3174 |
3.8736 |
| 4.0866 |
2.0912 |
4.8329 |
1.0759 |
1.0752 |
3.5190 |
5.1450 |
| C5 |
2.7816 |
3.0699 |
1.3181 |
4.0866 |
| 3.0032 |
2.0829 |
4.7424 |
4.5755 |
1.0745 |
1.0752 |
| H6 |
2.4328 |
1.0765 |
2.9480 |
2.0912 |
3.0032 |
| 3.8922 |
2.4257 |
3.0575 |
2.5603 |
3.9637 |
| H7 |
2.3798 |
3.7106 |
1.0764 |
4.8329 |
2.0829 |
3.8922 |
| 5.7319 |
5.0857 |
3.0564 |
2.4021 |
| H8 |
3.7130 |
2.0819 |
4.7278 |
1.0759 |
4.7424 |
2.4257 |
5.7319 |
| 1.8378 |
4.0045 |
5.7554 |
| H9 |
2.9105 |
2.0967 |
4.2171 |
1.0752 |
4.5755 |
3.0575 |
5.0857 |
1.8378 |
| 4.1112 |
5.6269 |
| H10 |
3.0323 |
2.6967 |
2.1046 |
3.5190 |
1.0745 |
2.5603 |
3.0564 |
4.0045 |
4.1112 |
| 1.8346 |
| H11 |
3.7509 |
4.1314 |
2.0757 |
5.1450 |
1.0752 |
3.9637 |
2.4021 |
5.7554 |
5.6269 |
1.8346 |
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Maximum atom distance is 5.7554Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C4 |
123.023 |
|
S1 |
C3 |
C5 |
128.142 |
|
C2 |
S1 |
C3 |
102.576 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
115.408 |
|
S1 |
C3 |
H7 |
111.303 |
|
C2 |
C4 |
H8 |
120.550 |
|
C2 |
C4 |
H9 |
122.073 |
|
C3 |
C5 |
H10 |
122.877 |
|
C3 |
C5 |
H11 |
119.951 |
|
C4 |
C2 |
H6 |
121.424 |
|
C5 |
C3 |
H7 |
120.555 |
|
H8 |
C4 |
H9 |
117.373 |
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H10 |
C5 |
H11 |
117.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.