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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 C4H6OS (Vinyl sulfoxide)
1A' CS
1910171554
InChI=1S/C4H6OS/c1-3-6(5)4-2/h3-4H,1-2H2 INChIKey=HQSMEHLVLOGBCK-UHFFFAOYSA-N
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.6914 |
-0.6738 |
0.0000 |
|
0.6337 |
-0.2291 |
0.6914 |
| O2 |
1.1256 |
0.9405 |
0.0000 |
|
-0.8844 |
0.3198 |
1.1256 |
| C3 |
-0.6430 |
-0.5644 |
1.4638 |
|
0.0330 |
-1.5685 |
-0.6430 |
| C4 |
-0.6430 |
-0.5644 |
-1.4638 |
|
1.0285 |
1.1847 |
-0.6430 |
| C5 |
-0.6430 |
0.6817 |
1.9163 |
|
-1.2927 |
-1.5704 |
-0.6430 |
| C6 |
-0.6430 |
0.6817 |
-1.9163 |
|
0.0105 |
2.0340 |
-0.6430 |
| H7 |
-1.1772 |
-1.4887 |
1.7427 |
|
0.8074 |
-2.1450 |
-1.1772 |
| H8 |
-1.1772 |
-1.4887 |
-1.7427 |
|
1.9925 |
1.1327 |
-1.1772 |
| H9 |
-1.2478 |
1.1093 |
2.7327 |
|
-1.9724 |
-2.1927 |
-1.2478 |
| H10 |
-1.2478 |
1.1093 |
-2.7327 |
|
-0.1141 |
2.9471 |
-1.2478 |
| H11 |
0.1068 |
1.3039 |
1.2833 |
|
-1.6626 |
-0.7635 |
0.1068 |
| H12 |
0.1068 |
1.3039 |
-1.2833 |
|
-0.7899 |
1.6502 |
0.1068 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| S1 |
| 1.6717 |
1.9838 |
1.9838 |
2.7001 |
2.7001 |
2.6819 |
2.6819 |
3.7958 |
3.7958 |
2.4290 |
2.4290 |
| O2 |
1.6717 |
| 2.7451 |
2.7451 |
2.6206 |
2.6206 |
3.7737 |
3.7737 |
3.6234 |
3.6234 |
1.6784 |
1.6784 |
| C3 |
1.9838 |
2.7451 |
| 2.9276 |
1.3258 |
3.6025 |
1.1034 |
3.3795 |
2.1857 |
4.5583 |
2.0212 |
3.4058 |
| C4 |
1.9838 |
2.7451 |
2.9276 |
| 3.6025 |
1.3258 |
3.3795 |
1.1034 |
4.5583 |
2.1857 |
3.4058 |
2.0212 |
| C5 |
2.7001 |
2.6206 |
1.3258 |
3.6025 |
| 3.8327 |
2.2419 |
4.2877 |
1.1023 |
4.7077 |
1.1619 |
3.3447 |
| C6 |
2.7001 |
2.6206 |
3.6025 |
1.3258 |
3.8327 |
| 4.2877 |
2.2419 |
4.7077 |
1.1023 |
3.3447 |
1.1619 |
| H7 |
2.6819 |
3.7737 |
1.1034 |
3.3795 |
2.2419 |
4.2877 |
| 3.4853 |
2.7812 |
5.1753 |
3.1078 |
4.3132 |
| H8 |
2.6819 |
3.7737 |
3.3795 |
1.1034 |
4.2877 |
2.2419 |
3.4853 |
| 5.1753 |
2.7812 |
4.3132 |
3.1078 |
| H9 |
3.7958 |
3.6234 |
2.1857 |
4.5583 |
1.1023 |
4.7077 |
2.7812 |
5.1753 |
| 5.4655 |
1.9934 |
4.2428 |
| H10 |
3.7958 |
3.6234 |
4.5583 |
2.1857 |
4.7077 |
1.1023 |
5.1753 |
2.7812 |
5.4655 |
| 4.2428 |
1.9934 |
| H11 |
2.4290 |
1.6784 |
2.0212 |
3.4058 |
1.1619 |
3.3447 |
3.1078 |
4.3132 |
1.9934 |
4.2428 |
| 2.5666 |
| H12 |
2.4290 |
1.6784 |
3.4058 |
2.0212 |
3.3447 |
1.1619 |
4.3132 |
3.1078 |
4.2428 |
1.9934 |
2.5666 |
|
Maximum atom distance is 5.4655Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
C5 |
107.681 |
|
S1 |
C4 |
C6 |
107.681 |
|
O2 |
S1 |
C3 |
96.975 |
|
O2 |
S1 |
C4 |
96.975 |
|
C3 |
S1 |
C4 |
95.102 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H7 |
117.772 |
|
S1 |
C4 |
H8 |
117.772 |
|
C3 |
C5 |
H9 |
128.128 |
|
C3 |
C5 |
H11 |
108.502 |
|
C4 |
C6 |
H10 |
128.128 |
|
C4 |
C6 |
H12 |
108.502 |
|
C5 |
C3 |
H7 |
134.516 |
|
C6 |
C4 |
H8 |
134.516 |
|
H9 |
C5 |
H11 |
123.356 |
|
H10 |
C6 |
H12 |
123.356 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.