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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)
1A C1
1910171554
InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 INChIKey=QYKIQEUNHZKYBP-UHFFFAOYSA-N
HF/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.0368 |
-0.7926 |
0.0585 |
|
0.0350 |
-0.7898 |
-0.0898 |
| C2 |
1.2735 |
-0.4783 |
-0.0128 |
|
-1.2748 |
-0.4748 |
-0.0123 |
| C3 |
-0.9375 |
0.1815 |
0.3442 |
|
0.9397 |
0.1924 |
-0.3323 |
| C4 |
1.8090 |
0.7177 |
-0.1472 |
|
-1.8079 |
0.7163 |
0.1669 |
| C5 |
-2.1168 |
0.2309 |
-0.2296 |
|
2.1162 |
0.2156 |
0.2487 |
| H6 |
1.8694 |
-1.3693 |
0.0410 |
|
-1.8727 |
-1.3614 |
-0.1042 |
| H7 |
-0.6245 |
0.8722 |
1.1075 |
|
0.6321 |
0.9137 |
-1.0690 |
| H8 |
2.8777 |
0.8072 |
-0.1860 |
|
-2.8765 |
0.8073 |
0.2041 |
| H9 |
1.2309 |
1.6179 |
-0.2384 |
|
-1.2278 |
1.6106 |
0.2966 |
| H10 |
-2.8300 |
0.9746 |
0.0710 |
|
2.8329 |
0.9687 |
-0.0187 |
| H11 |
-2.3992 |
-0.4725 |
-0.9911 |
|
2.3931 |
-0.5182 |
0.9830 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3494 |
1.3572 |
2.3938 |
2.3360 |
1.9916 |
2.0536 |
3.3337 |
2.7396 |
3.3054 |
2.6049 |
| C2 |
1.3494 |
| 2.3349 |
1.3172 |
3.4704 |
1.0733 |
2.5848 |
2.0630 |
2.1087 |
4.3540 |
3.8008 |
| C3 |
1.3572 |
2.3349 |
| 2.8412 |
1.3124 |
3.2211 |
1.0760 |
3.9024 |
2.6654 |
2.0701 |
2.0850 |
| C4 |
2.3938 |
1.3172 |
2.8412 |
| 3.9567 |
2.0963 |
2.7423 |
1.0731 |
1.0738 |
4.6513 |
4.4540 |
| C5 |
2.3360 |
3.4704 |
1.3124 |
3.9567 |
| 4.3039 |
2.1039 |
5.0278 |
3.6236 |
1.0734 |
1.0744 |
| H6 |
1.9916 |
1.0733 |
3.2211 |
2.0963 |
4.3039 |
| 3.5187 |
2.4095 |
3.0674 |
5.2516 |
4.4822 |
| H7 |
2.0536 |
2.5848 |
1.0760 |
2.7423 |
2.1039 |
3.5187 |
| 3.7340 |
2.4104 |
2.4392 |
3.0598 |
| H8 |
3.3337 |
2.0630 |
3.9024 |
1.0731 |
5.0278 |
2.4095 |
3.7340 |
| 1.8363 |
5.7160 |
5.4893 |
| H9 |
2.7396 |
2.1087 |
2.6654 |
1.0738 |
3.6236 |
3.0674 |
2.4104 |
1.8363 |
| 4.1232 |
4.2560 |
| H10 |
3.3054 |
4.3540 |
2.0701 |
4.6513 |
1.0734 |
5.2516 |
2.4392 |
5.7160 |
4.1232 |
| 1.8459 |
| H11 |
2.6049 |
3.8008 |
2.0850 |
4.4540 |
1.0744 |
4.4822 |
3.0598 |
5.4893 |
4.2560 |
1.8459 |
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Maximum atom distance is 5.7160Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
127.711 |
|
O1 |
C3 |
C5 |
122.095 |
|
C2 |
O1 |
C3 |
119.235 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
110.060 |
|
O1 |
C3 |
H7 |
114.645 |
|
C2 |
C4 |
H8 |
118.968 |
|
C2 |
C4 |
H9 |
123.431 |
|
C3 |
C5 |
H10 |
120.048 |
|
C3 |
C5 |
H11 |
121.433 |
|
C4 |
C2 |
H6 |
122.222 |
|
C5 |
C3 |
H7 |
123.195 |
|
H8 |
C4 |
H9 |
117.593 |
|
H10 |
C5 |
H11 |
118.510 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.