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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
mPW1PW91/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3303 |
|
0.3303 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1624 |
-0.3670 |
|
-0.3670 |
0.0000 |
1.1624 |
| C3 |
0.0000 |
-1.1624 |
-0.3670 |
|
-0.3670 |
0.0000 |
-1.1624 |
| C4 |
0.0000 |
2.3439 |
0.2310 |
|
0.2310 |
0.0000 |
2.3439 |
| C5 |
0.0000 |
-2.3439 |
0.2310 |
|
0.2310 |
0.0000 |
-2.3439 |
| H6 |
0.0000 |
1.0495 |
-1.4489 |
|
-1.4489 |
0.0000 |
1.0495 |
| H7 |
0.0000 |
-1.0495 |
-1.4489 |
|
-1.4489 |
0.0000 |
-1.0495 |
| H8 |
0.0000 |
3.2443 |
-0.3659 |
|
-0.3659 |
0.0000 |
3.2443 |
| H9 |
0.0000 |
2.4335 |
1.3092 |
|
1.3092 |
0.0000 |
2.4335 |
| H10 |
0.0000 |
-3.2443 |
-0.3659 |
|
-0.3659 |
0.0000 |
-3.2443 |
| H11 |
0.0000 |
-2.4335 |
1.3092 |
|
1.3092 |
0.0000 |
-2.4335 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3555 |
1.3555 |
2.3460 |
2.3460 |
2.0657 |
2.0657 |
3.3182 |
2.6230 |
3.3182 |
2.6230 |
| C2 |
1.3555 |
| 2.3248 |
1.3243 |
3.5569 |
1.0879 |
2.4623 |
2.0819 |
2.1036 |
4.4067 |
3.9674 |
| C3 |
1.3555 |
2.3248 |
| 3.5569 |
1.3243 |
2.4623 |
1.0879 |
4.4067 |
3.9674 |
2.0819 |
2.1036 |
| C4 |
2.3460 |
1.3243 |
3.5569 |
| 4.6878 |
2.1208 |
3.7865 |
1.0803 |
1.0819 |
5.6200 |
4.8976 |
| C5 |
2.3460 |
3.5569 |
1.3243 |
4.6878 |
| 3.7865 |
2.1208 |
5.6200 |
4.8976 |
1.0803 |
1.0819 |
| H6 |
2.0657 |
1.0879 |
2.4623 |
2.1208 |
3.7865 |
| 2.0989 |
2.4476 |
3.0859 |
4.4283 |
4.4428 |
| H7 |
2.0657 |
2.4623 |
1.0879 |
3.7865 |
2.1208 |
2.0989 |
| 4.4283 |
4.4428 |
2.4476 |
3.0859 |
| H8 |
3.3182 |
2.0819 |
4.4067 |
1.0803 |
5.6200 |
2.4476 |
4.4283 |
| 1.8610 |
6.4887 |
5.9198 |
| H9 |
2.6230 |
2.1036 |
3.9674 |
1.0819 |
4.8976 |
3.0859 |
4.4428 |
1.8610 |
| 5.9198 |
4.8671 |
| H10 |
3.3182 |
4.4067 |
2.0819 |
5.6200 |
1.0803 |
4.4283 |
2.4476 |
6.4887 |
5.9198 |
| 1.8610 |
| H11 |
2.6230 |
3.9674 |
2.1036 |
4.8976 |
1.0819 |
4.4428 |
3.0859 |
5.9198 |
4.8671 |
1.8610 |
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Maximum atom distance is 6.4887Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
122.198 |
|
O1 |
C3 |
C5 |
122.198 |
|
C2 |
O1 |
C3 |
118.086 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
114.998 |
|
O1 |
C3 |
H7 |
114.998 |
|
C2 |
C4 |
H8 |
119.613 |
|
C2 |
C4 |
H9 |
121.596 |
|
C3 |
C5 |
H10 |
119.613 |
|
C3 |
C5 |
H11 |
121.596 |
|
C4 |
C2 |
H6 |
122.804 |
|
C5 |
C3 |
H7 |
122.804 |
|
H8 |
C4 |
H9 |
118.791 |
|
H10 |
C5 |
H11 |
118.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.