|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B2PLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.5929 |
-0.5324 |
0.0000 |
|
0.0000 |
0.3904 |
-0.6946 |
| O2 |
1.3058 |
0.7904 |
0.0000 |
|
0.0000 |
1.4905 |
0.3290 |
| C3 |
-0.6224 |
-0.4768 |
1.3285 |
|
1.3285 |
-0.7426 |
-0.2515 |
| C4 |
-0.6224 |
-0.4768 |
-1.3285 |
|
-1.3285 |
-0.7426 |
-0.2515 |
| C5 |
-0.6224 |
0.5546 |
2.1579 |
|
2.1579 |
-0.4112 |
0.7252 |
| C6 |
-0.6224 |
0.5546 |
-2.1579 |
|
-2.1579 |
-0.4112 |
0.7252 |
| H7 |
-1.2578 |
-1.3479 |
1.4150 |
|
1.4150 |
-1.6242 |
-0.8723 |
| H8 |
-1.2578 |
-1.3479 |
-1.4150 |
|
-1.4150 |
-1.6242 |
-0.8723 |
| H9 |
-1.3027 |
0.6027 |
2.9953 |
|
2.9953 |
-1.0400 |
0.9893 |
| H10 |
-1.3027 |
0.6027 |
-2.9953 |
|
-2.9953 |
-1.0400 |
0.9893 |
| H11 |
0.0627 |
1.3754 |
1.9960 |
|
1.9960 |
0.5013 |
1.2824 |
| H12 |
0.0627 |
1.3754 |
-1.9960 |
|
-1.9960 |
0.5013 |
1.2824 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| S1 |
| 1.5026 |
1.8014 |
1.8014 |
2.7047 |
2.7047 |
2.4683 |
2.4683 |
3.7220 |
3.7220 |
2.8116 |
2.8116 |
| O2 |
1.5026 |
| 2.6625 |
2.6625 |
2.9035 |
2.9035 |
3.6259 |
3.6259 |
3.9763 |
3.9763 |
2.4231 |
2.4231 |
| C3 |
1.8014 |
2.6625 |
| 2.6570 |
1.3235 |
3.6358 |
1.0817 |
2.9478 |
2.0991 |
4.5081 |
2.0846 |
3.8668 |
| C4 |
1.8014 |
2.6625 |
2.6570 |
| 3.6358 |
1.3235 |
2.9478 |
1.0817 |
4.5081 |
2.0991 |
3.8668 |
2.0846 |
| C5 |
2.7047 |
2.9035 |
1.3235 |
3.6358 |
| 4.3159 |
2.1390 |
4.0974 |
1.0799 |
5.1981 |
1.0814 |
4.2893 |
| C6 |
2.7047 |
2.9035 |
3.6358 |
1.3235 |
4.3159 |
| 4.0974 |
2.1390 |
5.1981 |
1.0799 |
4.2893 |
1.0814 |
| H7 |
2.4683 |
3.6259 |
1.0817 |
2.9478 |
2.1390 |
4.0974 |
| 2.8300 |
2.5108 |
4.8226 |
3.0819 |
4.5602 |
| H8 |
2.4683 |
3.6259 |
2.9478 |
1.0817 |
4.0974 |
2.1390 |
2.8300 |
| 4.8226 |
2.5108 |
4.5602 |
3.0819 |
| H9 |
3.7220 |
3.9763 |
2.0991 |
4.5081 |
1.0799 |
5.1981 |
2.5108 |
4.8226 |
| 5.9905 |
1.8601 |
5.2320 |
| H10 |
3.7220 |
3.9763 |
4.5081 |
2.0991 |
5.1981 |
1.0799 |
4.8226 |
2.5108 |
5.9905 |
| 5.2320 |
1.8601 |
| H11 |
2.8116 |
2.4231 |
2.0846 |
3.8668 |
1.0814 |
4.2893 |
3.0819 |
4.5602 |
1.8601 |
5.2320 |
| 3.9920 |
| H12 |
2.8116 |
2.4231 |
3.8668 |
2.0846 |
4.2893 |
1.0814 |
4.5602 |
3.0819 |
5.2320 |
1.8601 |
3.9920 |
|
Maximum atom distance is 5.9905Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
C5 |
119.093 |
|
S1 |
C4 |
C6 |
119.093 |
|
O2 |
S1 |
C3 |
107.032 |
|
O2 |
S1 |
C4 |
107.032 |
|
C3 |
S1 |
C4 |
95.036 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H7 |
115.493 |
|
S1 |
C4 |
H8 |
115.493 |
|
C3 |
C5 |
H9 |
121.375 |
|
C3 |
C5 |
H11 |
119.846 |
|
C4 |
C6 |
H10 |
121.375 |
|
C4 |
C6 |
H12 |
119.846 |
|
C5 |
C3 |
H7 |
125.273 |
|
C6 |
C4 |
H8 |
125.273 |
|
H9 |
C5 |
H11 |
118.777 |
|
H10 |
C6 |
H12 |
118.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.