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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
CBS-Q
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.0380 |
-0.7927 |
0.0584 |
|
0.0360 |
-0.7899 |
-0.0895 |
| C2 |
1.2745 |
-0.4808 |
-0.0107 |
|
-1.2759 |
-0.4769 |
-0.0147 |
| C3 |
-0.9357 |
0.1884 |
0.3376 |
|
0.9380 |
0.1987 |
-0.3252 |
| C4 |
1.8148 |
0.7159 |
-0.1483 |
|
-1.8135 |
0.7150 |
0.1674 |
| C5 |
-2.1243 |
0.2286 |
-0.2246 |
|
2.1238 |
0.2130 |
0.2441 |
| H6 |
1.8677 |
-1.3767 |
0.0500 |
|
-1.8713 |
-1.3679 |
-0.1138 |
| H7 |
-0.6102 |
0.8917 |
1.0878 |
|
0.6183 |
0.9321 |
-1.0486 |
| H8 |
2.8866 |
0.8043 |
-0.1824 |
|
-2.8852 |
0.8053 |
0.1996 |
| H9 |
1.2373 |
1.6192 |
-0.2453 |
|
-1.2338 |
1.6121 |
0.3029 |
| H10 |
-2.8360 |
0.9791 |
0.0725 |
|
2.8391 |
0.9725 |
-0.0195 |
| H11 |
-2.4171 |
-0.4877 |
-0.9738 |
|
2.4106 |
-0.5332 |
0.9658 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3508 |
1.3588 |
2.3982 |
2.3400 |
1.9932 |
2.0553 |
3.3409 |
2.7452 |
3.3119 |
2.6112 |
| C2 |
1.3508 |
| 2.3354 |
1.3202 |
3.4786 |
1.0762 |
2.5773 |
2.0687 |
2.1134 |
4.3629 |
3.8152 |
| C3 |
1.3588 |
2.3354 |
| 2.8425 |
1.3155 |
3.2235 |
1.0786 |
3.9064 |
2.6663 |
2.0753 |
2.0907 |
| C4 |
2.3982 |
1.3202 |
2.8425 |
| 3.9699 |
2.1026 |
2.7275 |
1.0760 |
1.0766 |
4.6635 |
4.4765 |
| C5 |
2.3400 |
3.4786 |
1.3155 |
3.9699 |
| 4.3114 |
2.1106 |
5.0440 |
3.6379 |
1.0762 |
1.0770 |
| H6 |
1.9932 |
1.0762 |
3.2235 |
2.1026 |
4.3114 |
| 3.5160 |
2.4184 |
3.0757 |
5.2607 |
4.4942 |
| H7 |
2.0553 |
2.5773 |
1.0786 |
2.7275 |
2.1106 |
3.5160 |
| 3.7213 |
2.3915 |
2.4480 |
3.0688 |
| H8 |
3.3409 |
2.0687 |
3.9064 |
1.0760 |
5.0440 |
2.4184 |
3.7213 |
| 1.8407 |
5.7309 |
5.5158 |
| H9 |
2.7452 |
2.1134 |
2.6663 |
1.0766 |
3.6379 |
3.0757 |
2.3915 |
1.8407 |
| 4.1355 |
4.2807 |
| H10 |
3.3119 |
4.3629 |
2.0753 |
4.6635 |
1.0762 |
5.2607 |
2.4480 |
5.7309 |
4.1355 |
| 1.8498 |
| H11 |
2.6112 |
3.8152 |
2.0907 |
4.4765 |
1.0770 |
4.4942 |
3.0688 |
5.5158 |
4.2807 |
1.8498 |
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Maximum atom distance is 5.7309Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
127.754 |
|
O1 |
C3 |
C5 |
122.086 |
|
C2 |
O1 |
C3 |
119.060 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.904 |
|
O1 |
C3 |
H7 |
114.477 |
|
C2 |
C4 |
H8 |
119.042 |
|
C2 |
C4 |
H9 |
123.398 |
|
C3 |
C5 |
H10 |
120.056 |
|
C3 |
C5 |
H11 |
121.506 |
|
C4 |
C2 |
H6 |
122.337 |
|
C5 |
C3 |
H7 |
123.368 |
|
H8 |
C4 |
H9 |
117.552 |
|
H10 |
C5 |
H11 |
118.430 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.