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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
MP2/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.6000 |
-0.5036 |
0.0000 |
|
0.0000 |
0.4082 |
-0.6685 |
O2 |
1.2678 |
0.8325 |
0.0000 |
|
0.0000 |
1.4670 |
0.3850 |
C3 |
-0.6157 |
-0.4914 |
1.3056 |
|
1.3056 |
-0.7402 |
-0.2696 |
C4 |
-0.6157 |
-0.4914 |
-1.3056 |
|
-1.3056 |
-0.7402 |
-0.2696 |
C5 |
-0.6157 |
0.5204 |
2.1680 |
|
2.1680 |
-0.4178 |
0.6894 |
C6 |
-0.6157 |
0.5204 |
-2.1680 |
|
-2.1680 |
-0.4178 |
0.6894 |
H7 |
-1.2594 |
-1.3595 |
1.3651 |
|
1.3651 |
-1.6270 |
-0.8873 |
H8 |
-1.2594 |
-1.3595 |
-1.3651 |
|
-1.3651 |
-1.6270 |
-0.8873 |
H9 |
-1.3095 |
0.5522 |
2.9950 |
|
2.9950 |
-1.0653 |
0.9407 |
H10 |
-1.3095 |
0.5522 |
-2.9950 |
|
-2.9950 |
-1.0653 |
0.9407 |
H11 |
0.0862 |
1.3326 |
2.0361 |
|
2.0361 |
0.5064 |
1.2356 |
H12 |
0.0862 |
1.3326 |
-2.0361 |
|
-2.0361 |
0.5064 |
1.2356 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
S1 |
| 1.4936 |
1.7840 |
1.7840 |
2.6882 |
2.6882 |
2.4604 |
2.4604 |
3.7055 |
3.7055 |
2.7895 |
2.7895 |
O2 |
1.4936 |
| 2.6467 |
2.6467 |
2.8888 |
2.8888 |
3.6132 |
3.6132 |
3.9612 |
3.9612 |
2.4067 |
2.4067 |
C3 |
1.7840 |
2.6467 |
| 2.6112 |
1.3295 |
3.6179 |
1.0824 |
2.8811 |
2.1035 |
4.4794 |
2.0865 |
3.8713 |
C4 |
1.7840 |
2.6467 |
2.6112 |
| 3.6179 |
1.3295 |
2.8811 |
1.0824 |
4.4794 |
2.1035 |
3.8713 |
2.0865 |
C5 |
2.6882 |
2.8888 |
1.3295 |
3.6179 |
| 4.3360 |
2.1431 |
4.0536 |
1.0800 |
5.2095 |
1.0816 |
4.3390 |
C6 |
2.6882 |
2.8888 |
3.6179 |
1.3295 |
4.3360 |
| 4.0536 |
2.1431 |
5.2095 |
1.0800 |
4.3390 |
1.0816 |
H7 |
2.4604 |
3.6132 |
1.0824 |
2.8811 |
2.1431 |
4.0536 |
| 2.7303 |
2.5127 |
4.7610 |
3.0836 |
4.5417 |
H8 |
2.4604 |
3.6132 |
2.8811 |
1.0824 |
4.0536 |
2.1431 |
2.7303 |
| 4.7610 |
2.5127 |
4.5417 |
3.0836 |
H9 |
3.7055 |
3.9612 |
2.1035 |
4.4794 |
1.0800 |
5.2095 |
2.5127 |
4.7610 |
| 5.9899 |
1.8645 |
5.2791 |
H10 |
3.7055 |
3.9612 |
4.4794 |
2.1035 |
5.2095 |
1.0800 |
4.7610 |
2.5127 |
5.9899 |
| 5.2791 |
1.8645 |
H11 |
2.7895 |
2.4067 |
2.0865 |
3.8713 |
1.0816 |
4.3390 |
3.0836 |
4.5417 |
1.8645 |
5.2791 |
| 4.0722 |
H12 |
2.7895 |
2.4067 |
3.8713 |
2.0865 |
4.3390 |
1.0816 |
4.5417 |
3.0836 |
5.2791 |
1.8645 |
4.0722 |
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Maximum atom distance is 5.9899Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
C5 |
118.681 |
|
S1 |
C4 |
C6 |
118.681 |
O2 |
S1 |
C3 |
107.373 |
|
O2 |
S1 |
C4 |
107.373 |
C3 |
S1 |
C4 |
94.083 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H7 |
116.109 |
|
S1 |
C4 |
H8 |
116.109 |
C3 |
C5 |
H9 |
121.276 |
|
C3 |
C5 |
H11 |
119.500 |
C4 |
C6 |
H10 |
121.276 |
|
C4 |
C6 |
H12 |
119.500 |
C5 |
C3 |
H7 |
125.079 |
|
C6 |
C4 |
H8 |
125.079 |
H9 |
C5 |
H11 |
119.222 |
|
H10 |
C6 |
H12 |
119.222 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.