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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
mPW1PW91/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 |
0.3329 |
|
0.3329 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1664 |
-0.3707 |
|
-0.3707 |
0.0000 |
1.1664 |
| C3 |
0.0000 |
-1.1664 |
-0.3707 |
|
-0.3707 |
0.0000 |
-1.1664 |
| C4 |
0.0000 |
2.3521 |
0.2336 |
|
0.2336 |
0.0000 |
2.3521 |
| C5 |
0.0000 |
-2.3521 |
0.2336 |
|
0.2336 |
0.0000 |
-2.3521 |
| H6 |
0.0000 |
1.0544 |
-1.4570 |
|
-1.4570 |
0.0000 |
1.0544 |
| H7 |
0.0000 |
-1.0544 |
-1.4570 |
|
-1.4570 |
0.0000 |
-1.0544 |
| H8 |
0.0000 |
3.2548 |
-0.3695 |
|
-0.3695 |
0.0000 |
3.2548 |
| H9 |
0.0000 |
2.4420 |
1.3172 |
|
1.3172 |
0.0000 |
2.4420 |
| H10 |
0.0000 |
-3.2548 |
-0.3695 |
|
-0.3695 |
0.0000 |
-3.2548 |
| H11 |
0.0000 |
-2.4420 |
1.3172 |
|
1.3172 |
0.0000 |
-2.4420 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3622 |
1.3622 |
2.3541 |
2.3541 |
2.0773 |
2.0773 |
3.3297 |
2.6329 |
3.3297 |
2.6329 |
| C2 |
1.3622 |
| 2.3329 |
1.3307 |
3.5700 |
1.0920 |
2.4723 |
2.0883 |
2.1156 |
4.4212 |
3.9837 |
| C3 |
1.3622 |
2.3329 |
| 3.5700 |
1.3307 |
2.4723 |
1.0920 |
4.4212 |
3.9837 |
2.0883 |
2.1156 |
| C4 |
2.3541 |
1.3307 |
3.5700 |
| 4.7041 |
2.1312 |
3.8029 |
1.0857 |
1.0873 |
5.6392 |
4.9149 |
| C5 |
2.3541 |
3.5700 |
1.3307 |
4.7041 |
| 3.8029 |
2.1312 |
5.6392 |
4.9149 |
1.0857 |
1.0873 |
| H6 |
2.0773 |
1.0920 |
2.4723 |
2.1312 |
3.8029 |
| 2.1088 |
2.4544 |
3.1018 |
4.4443 |
4.4633 |
| H7 |
2.0773 |
2.4723 |
1.0920 |
3.8029 |
2.1312 |
2.1088 |
| 4.4443 |
4.4633 |
2.4544 |
3.1018 |
| H8 |
3.3297 |
2.0883 |
4.4212 |
1.0857 |
5.6392 |
2.4544 |
4.4443 |
| 1.8723 |
6.5096 |
5.9412 |
| H9 |
2.6329 |
2.1156 |
3.9837 |
1.0873 |
4.9149 |
3.1018 |
4.4633 |
1.8723 |
| 5.9412 |
4.8839 |
| H10 |
3.3297 |
4.4212 |
2.0883 |
5.6392 |
1.0857 |
4.4443 |
2.4544 |
6.5096 |
5.9412 |
| 1.8723 |
| H11 |
2.6329 |
3.9837 |
2.1156 |
4.9149 |
1.0873 |
4.4633 |
3.1018 |
5.9412 |
4.8839 |
1.8723 |
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Maximum atom distance is 6.5096Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
121.895 |
|
O1 |
C3 |
C5 |
121.895 |
|
C2 |
O1 |
C3 |
117.807 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
115.208 |
|
O1 |
C3 |
H7 |
115.208 |
|
C2 |
C4 |
H8 |
119.244 |
|
C2 |
C4 |
H9 |
121.752 |
|
C3 |
C5 |
H10 |
119.244 |
|
C3 |
C5 |
H11 |
121.752 |
|
C4 |
C2 |
H6 |
122.897 |
|
C5 |
C3 |
H7 |
122.897 |
|
H8 |
C4 |
H9 |
119.004 |
|
H10 |
C5 |
H11 |
119.004 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.