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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
LSDA/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.5992 |
-0.4955 |
0.0000 |
|
0.4734 |
-0.1461 |
0.5992 |
O2 |
1.2337 |
0.8711 |
0.0000 |
|
-0.8324 |
0.2569 |
1.2337 |
C3 |
-0.6086 |
-0.5180 |
1.3193 |
|
0.1060 |
-1.4134 |
-0.6086 |
C4 |
-0.6086 |
-0.5180 |
-1.3193 |
|
0.8840 |
1.1079 |
-0.6086 |
C5 |
-0.6086 |
0.5153 |
2.1519 |
|
-1.1268 |
-1.9043 |
-0.6086 |
C6 |
-0.6086 |
0.5153 |
-2.1519 |
|
0.1421 |
2.2081 |
-0.6086 |
H7 |
-1.2276 |
-1.4202 |
1.3978 |
|
0.9449 |
-1.7544 |
-1.2276 |
H8 |
-1.2276 |
-1.4202 |
-1.3978 |
|
1.7692 |
0.9169 |
-1.2276 |
H9 |
-1.2821 |
0.5704 |
3.0125 |
|
-1.4333 |
-2.7103 |
-1.2821 |
H10 |
-1.2821 |
0.5704 |
-3.0125 |
|
0.3432 |
3.0467 |
-1.2821 |
H11 |
0.0849 |
1.3453 |
1.9535 |
|
-1.8615 |
-1.4700 |
0.0849 |
H12 |
0.0849 |
1.3453 |
-1.9535 |
|
-0.7095 |
2.2633 |
0.0849 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
S1 |
| 1.5067 |
1.7888 |
1.7888 |
2.6666 |
2.6666 |
2.4791 |
2.4791 |
3.7081 |
3.7081 |
2.7330 |
2.7330 |
O2 |
1.5067 |
| 2.6579 |
2.6579 |
2.8550 |
2.8550 |
3.6417 |
3.6417 |
3.9363 |
3.9363 |
2.3153 |
2.3153 |
C3 |
1.7888 |
2.6579 |
| 2.6386 |
1.3269 |
3.6217 |
1.0969 |
2.9291 |
2.1225 |
4.5169 |
2.0869 |
3.8294 |
C4 |
1.7888 |
2.6579 |
2.6386 |
| 3.6217 |
1.3269 |
2.9291 |
1.0969 |
4.5169 |
2.1225 |
3.8294 |
2.0869 |
C5 |
2.6666 |
2.8550 |
1.3269 |
3.6217 |
| 4.3037 |
2.1674 |
4.0901 |
1.0942 |
5.2083 |
1.0997 |
4.2454 |
C6 |
2.6666 |
2.8550 |
3.6217 |
1.3269 |
4.3037 |
| 4.0901 |
2.1674 |
5.2083 |
1.0942 |
4.2454 |
1.0997 |
H7 |
2.4791 |
3.6417 |
1.0969 |
2.9291 |
2.1674 |
4.0901 |
| 2.7955 |
2.5637 |
4.8390 |
3.1112 |
4.5389 |
H8 |
2.4791 |
3.6417 |
2.9291 |
1.0969 |
4.0901 |
2.1674 |
2.7955 |
| 4.8390 |
2.5637 |
4.5389 |
3.1112 |
H9 |
3.7081 |
3.9363 |
2.1225 |
4.5169 |
1.0942 |
5.2083 |
2.5637 |
4.8390 |
| 6.0249 |
1.8949 |
5.2086 |
H10 |
3.7081 |
3.9363 |
4.5169 |
2.1225 |
5.2083 |
1.0942 |
4.8390 |
2.5637 |
6.0249 |
| 5.2086 |
1.8949 |
H11 |
2.7330 |
2.3153 |
2.0869 |
3.8294 |
1.0997 |
4.2454 |
3.1112 |
4.5389 |
1.8949 |
5.2086 |
| 3.9070 |
H12 |
2.7330 |
2.3153 |
3.8294 |
2.0869 |
4.2454 |
1.0997 |
4.5389 |
3.1112 |
5.2086 |
1.8949 |
3.9070 |
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Maximum atom distance is 6.0249Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
C5 |
116.932 |
|
S1 |
C4 |
C6 |
116.932 |
O2 |
S1 |
C3 |
107.202 |
|
O2 |
S1 |
C4 |
107.202 |
C3 |
S1 |
C4 |
95.042 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H7 |
116.367 |
|
S1 |
C4 |
H8 |
116.367 |
C3 |
C5 |
H9 |
122.192 |
|
C3 |
C5 |
H11 |
118.331 |
C4 |
C6 |
H10 |
122.192 |
|
C4 |
C6 |
H12 |
118.331 |
C5 |
C3 |
H7 |
126.553 |
|
C6 |
C4 |
H8 |
126.553 |
H9 |
C5 |
H11 |
119.471 |
|
H10 |
C6 |
H12 |
119.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.