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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
mPW1PW91/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.0645 |
-0.8329 |
0.0336 |
|
-0.0653 |
-0.8334 |
0.0134 |
| C2 |
1.3063 |
-0.4965 |
0.0225 |
|
1.3058 |
-0.4979 |
0.0160 |
| C3 |
-0.9265 |
0.2738 |
0.2301 |
|
-0.9272 |
0.2690 |
0.2328 |
| C4 |
1.8809 |
0.7013 |
-0.1326 |
|
1.8819 |
0.7027 |
-0.1079 |
| C5 |
-2.2066 |
0.2140 |
-0.1472 |
|
-2.2058 |
0.2192 |
-0.1511 |
| H6 |
1.9032 |
-1.4155 |
0.1289 |
|
1.9016 |
-1.4197 |
0.1028 |
| H7 |
-0.5016 |
1.1369 |
0.7656 |
|
-0.5040 |
1.1186 |
0.7905 |
| H8 |
2.9684 |
0.7791 |
-0.1237 |
|
2.9695 |
0.7794 |
-0.0928 |
| H9 |
1.3196 |
1.6239 |
-0.2782 |
|
1.3218 |
1.6291 |
-0.2338 |
| H10 |
-2.8879 |
1.0360 |
0.0765 |
|
-2.8874 |
1.0362 |
0.0893 |
| H11 |
-2.6101 |
-0.6523 |
-0.6750 |
|
-2.6078 |
-0.6339 |
-0.7012 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.4115 |
1.4165 |
2.4832 |
2.3911 |
2.0543 |
2.1464 |
3.4383 |
2.8371 |
3.3861 |
2.6486 |
| C2 |
1.4115 |
| 2.3710 |
1.3375 |
3.5880 |
1.1010 |
2.5473 |
2.1003 |
2.1417 |
4.4657 |
3.9811 |
| C3 |
1.4165 |
2.3710 |
| 2.8628 |
1.3359 |
3.2971 |
1.1010 |
3.9434 |
2.6694 |
2.1099 |
2.1241 |
| C4 |
2.4832 |
1.3375 |
2.8628 |
| 4.1165 |
2.1330 |
2.5832 |
1.0903 |
1.0898 |
4.7851 |
4.7219 |
| C5 |
2.3911 |
3.5880 |
1.3359 |
4.1165 |
| 4.4296 |
2.1429 |
5.2059 |
3.7999 |
1.0908 |
1.0917 |
| H6 |
2.0543 |
1.1010 |
3.2971 |
2.1330 |
4.4296 |
| 3.5642 |
2.4525 |
3.1216 |
5.3821 |
4.6474 |
| H7 |
2.1464 |
2.5473 |
1.1010 |
2.5832 |
2.1429 |
3.5642 |
| 3.6000 |
2.1548 |
2.4858 |
3.1181 |
| H8 |
3.4383 |
2.1003 |
3.9434 |
1.0903 |
5.2059 |
2.4525 |
3.6000 |
| 1.8591 |
5.8654 |
5.7856 |
| H9 |
2.8371 |
2.1417 |
2.6694 |
1.0898 |
3.7999 |
3.1216 |
2.1548 |
1.8591 |
| 4.2631 |
4.5587 |
| H10 |
3.3861 |
4.4657 |
2.1099 |
4.7851 |
1.0908 |
5.3821 |
2.4858 |
5.8654 |
4.2631 |
| 1.8688 |
| H11 |
2.6486 |
3.9811 |
2.1241 |
4.7219 |
1.0917 |
4.6474 |
3.1181 |
5.7856 |
4.5587 |
1.8688 |
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Maximum atom distance is 5.8654Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
129.169 |
|
O1 |
C3 |
C5 |
120.591 |
|
C2 |
O1 |
C3 |
113.942 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.072 |
|
O1 |
C3 |
H7 |
116.436 |
|
C2 |
C4 |
H8 |
119.440 |
|
C2 |
C4 |
H9 |
123.529 |
|
C3 |
C5 |
H10 |
120.451 |
|
C3 |
C5 |
H11 |
121.754 |
|
C4 |
C2 |
H6 |
121.722 |
|
C5 |
C3 |
H7 |
122.835 |
|
H8 |
C4 |
H9 |
117.029 |
|
H10 |
C5 |
H11 |
117.792 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.