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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 CH2CHOCHCH2 (Vinyl ether)
1A1 C2V
1910171554
InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 INChIKey=QYKIQEUNHZKYBP-UHFFFAOYSA-N
B1B95/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3336 |
|
0.3336 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1649 |
-0.3695 |
|
-0.3695 |
0.0000 |
1.1649 |
| C3 |
0.0000 |
-1.1649 |
-0.3695 |
|
-0.3695 |
0.0000 |
-1.1649 |
| C4 |
0.0000 |
2.3494 |
0.2323 |
|
0.2323 |
0.0000 |
2.3494 |
| C5 |
0.0000 |
-2.3494 |
0.2323 |
|
0.2323 |
0.0000 |
-2.3494 |
| H6 |
0.0000 |
1.0509 |
-1.4543 |
|
-1.4543 |
0.0000 |
1.0509 |
| H7 |
0.0000 |
-1.0509 |
-1.4543 |
|
-1.4543 |
0.0000 |
-1.0509 |
| H8 |
0.0000 |
3.2500 |
-0.3714 |
|
-0.3714 |
0.0000 |
3.2500 |
| H9 |
0.0000 |
2.4399 |
1.3144 |
|
1.3144 |
0.0000 |
2.4399 |
| H10 |
0.0000 |
-3.2500 |
-0.3714 |
|
-0.3714 |
0.0000 |
-3.2500 |
| H11 |
0.0000 |
-2.4399 |
1.3144 |
|
1.3144 |
0.0000 |
-2.4399 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3607 |
1.3607 |
2.3515 |
2.3515 |
2.0739 |
2.0739 |
3.3256 |
2.6297 |
3.3256 |
2.6297 |
| C2 |
1.3607 |
| 2.3299 |
1.3286 |
3.5655 |
1.0907 |
2.4671 |
2.0851 |
2.1122 |
4.4149 |
3.9788 |
| C3 |
1.3607 |
2.3299 |
| 3.5655 |
1.3286 |
2.4671 |
1.0907 |
4.4149 |
3.9788 |
2.0851 |
2.1122 |
| C4 |
2.3515 |
1.3286 |
3.5655 |
| 4.6987 |
2.1286 |
3.7955 |
1.0843 |
1.0859 |
5.6318 |
4.9100 |
| C5 |
2.3515 |
3.5655 |
1.3286 |
4.6987 |
| 3.7955 |
2.1286 |
5.6318 |
4.9100 |
1.0843 |
1.0859 |
| H6 |
2.0739 |
1.0907 |
2.4671 |
2.1286 |
3.7955 |
| 2.1017 |
2.4513 |
3.0977 |
4.4351 |
4.4555 |
| H7 |
2.0739 |
2.4671 |
1.0907 |
3.7955 |
2.1286 |
2.1017 |
| 4.4351 |
4.4555 |
2.4513 |
3.0977 |
| H8 |
3.3256 |
2.0851 |
4.4149 |
1.0843 |
5.6318 |
2.4513 |
4.4351 |
| 1.8704 |
6.5000 |
5.9344 |
| H9 |
2.6297 |
2.1122 |
3.9788 |
1.0859 |
4.9100 |
3.0977 |
4.4555 |
1.8704 |
| 5.9344 |
4.8799 |
| H10 |
3.3256 |
4.4149 |
2.0851 |
5.6318 |
1.0843 |
4.4351 |
2.4513 |
6.5000 |
5.9344 |
| 1.8704 |
| H11 |
2.6297 |
3.9788 |
2.1122 |
4.9100 |
1.0859 |
4.4555 |
3.0977 |
5.9344 |
4.8799 |
1.8704 |
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Maximum atom distance is 6.5000Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
121.945 |
|
O1 |
C3 |
C5 |
121.945 |
|
C2 |
O1 |
C3 |
117.766 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
115.114 |
|
O1 |
C3 |
H7 |
115.114 |
|
C2 |
C4 |
H8 |
119.227 |
|
C2 |
C4 |
H9 |
121.722 |
|
C3 |
C5 |
H10 |
119.227 |
|
C3 |
C5 |
H11 |
121.722 |
|
C4 |
C2 |
H6 |
122.941 |
|
C5 |
C3 |
H7 |
122.941 |
|
H8 |
C4 |
H9 |
119.050 |
|
H10 |
C5 |
H11 |
119.050 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.