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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
B3LYP/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.6092 |
-0.5198 |
0.0000 |
|
0.5026 |
-0.1324 |
0.6092 |
O2 |
1.2770 |
0.8568 |
0.0000 |
|
-0.8285 |
0.2183 |
1.2770 |
C3 |
-0.6246 |
-0.4949 |
1.3612 |
|
0.1317 |
-1.4424 |
-0.6246 |
C4 |
-0.6246 |
-0.4949 |
-1.3612 |
|
0.8254 |
1.1902 |
-0.6246 |
C5 |
-0.6246 |
0.5272 |
2.1951 |
|
-1.0691 |
-1.9883 |
-0.6246 |
C6 |
-0.6246 |
0.5272 |
-2.1951 |
|
0.0496 |
2.2570 |
-0.6246 |
H7 |
-1.2455 |
-1.3792 |
1.4356 |
|
0.9679 |
-1.7396 |
-1.2455 |
H8 |
-1.2455 |
-1.3792 |
-1.4356 |
|
1.6995 |
1.0367 |
-1.2455 |
H9 |
-1.3034 |
0.5655 |
3.0374 |
|
-1.3208 |
-2.7930 |
-1.3034 |
H10 |
-1.3034 |
0.5655 |
-3.0374 |
|
0.2271 |
3.0812 |
-1.3034 |
H11 |
0.0624 |
1.3511 |
2.0344 |
|
-1.8249 |
-1.6230 |
0.0624 |
H12 |
0.0624 |
1.3511 |
-2.0344 |
|
-0.7881 |
2.3116 |
0.0624 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
S1 |
| 1.5300 |
1.8373 |
1.8373 |
2.7270 |
2.7270 |
2.4979 |
2.4979 |
3.7498 |
3.7498 |
2.8175 |
2.8175 |
O2 |
1.5300 |
| 2.7011 |
2.7011 |
2.9229 |
2.9229 |
3.6639 |
3.6639 |
3.9961 |
3.9961 |
2.4204 |
2.4204 |
C3 |
1.8373 |
2.7011 |
| 2.7225 |
1.3191 |
3.7003 |
1.0831 |
2.9983 |
2.0963 |
4.5752 |
2.0816 |
3.9256 |
C4 |
1.8373 |
2.7011 |
2.7225 |
| 3.7003 |
1.3191 |
2.9983 |
1.0831 |
4.5752 |
2.0963 |
3.9256 |
2.0816 |
C5 |
2.7270 |
2.9229 |
1.3191 |
3.7003 |
| 4.3902 |
2.1440 |
4.1475 |
1.0824 |
5.2764 |
1.0848 |
4.3635 |
C6 |
2.7270 |
2.9229 |
3.7003 |
1.3191 |
4.3902 |
| 4.1475 |
2.1440 |
5.2764 |
1.0824 |
4.3635 |
1.0848 |
H7 |
2.4979 |
3.6639 |
1.0831 |
2.9983 |
2.1440 |
4.1475 |
| 2.8711 |
2.5201 |
4.8777 |
3.0861 |
4.6050 |
H8 |
2.4979 |
3.6639 |
2.9983 |
1.0831 |
4.1475 |
2.1440 |
2.8711 |
| 4.8777 |
2.5201 |
4.6050 |
3.0861 |
H9 |
3.7498 |
3.9961 |
2.0963 |
4.5752 |
1.0824 |
5.2764 |
2.5201 |
4.8777 |
| 6.0747 |
1.8677 |
5.3109 |
H10 |
3.7498 |
3.9961 |
4.5752 |
2.0963 |
5.2764 |
1.0824 |
4.8777 |
2.5201 |
6.0747 |
| 5.3109 |
1.8677 |
H11 |
2.8175 |
2.4204 |
2.0816 |
3.9256 |
1.0848 |
4.3635 |
3.0861 |
4.6050 |
1.8677 |
5.3109 |
| 4.0689 |
H12 |
2.8175 |
2.4204 |
3.9256 |
2.0816 |
4.3635 |
1.0848 |
4.6050 |
3.0861 |
5.3109 |
1.8677 |
4.0689 |
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Maximum atom distance is 6.0747Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
C5 |
118.611 |
|
S1 |
C4 |
C6 |
118.611 |
O2 |
S1 |
C3 |
106.315 |
|
O2 |
S1 |
C4 |
106.315 |
C3 |
S1 |
C4 |
95.614 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C3 |
H7 |
115.135 |
|
S1 |
C4 |
H8 |
115.135 |
C3 |
C5 |
H9 |
121.289 |
|
C3 |
C5 |
H11 |
119.663 |
C4 |
C6 |
H10 |
121.289 |
|
C4 |
C6 |
H12 |
119.663 |
C5 |
C3 |
H7 |
126.104 |
|
C6 |
C4 |
H8 |
126.104 |
H9 |
C5 |
H11 |
119.047 |
|
H10 |
C6 |
H12 |
119.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.