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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
B2PLYP/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3316 |
|
0.3316 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1741 |
-0.3753 |
|
-0.3753 |
0.0000 |
1.1741 |
| C3 |
0.0000 |
-1.1741 |
-0.3753 |
|
-0.3753 |
0.0000 |
-1.1741 |
| C4 |
0.0000 |
2.3566 |
0.2363 |
|
0.2363 |
0.0000 |
2.3566 |
| C5 |
0.0000 |
-2.3566 |
0.2363 |
|
0.2363 |
0.0000 |
-2.3566 |
| H6 |
0.0000 |
1.0630 |
-1.4572 |
|
-1.4572 |
0.0000 |
1.0630 |
| H7 |
0.0000 |
-1.0630 |
-1.4572 |
|
-1.4572 |
0.0000 |
-1.0630 |
| H8 |
0.0000 |
3.2643 |
-0.3513 |
|
-0.3513 |
0.0000 |
3.2643 |
| H9 |
0.0000 |
2.4340 |
1.3162 |
|
1.3162 |
0.0000 |
2.4340 |
| H10 |
0.0000 |
-3.2643 |
-0.3513 |
|
-0.3513 |
0.0000 |
-3.2643 |
| H11 |
0.0000 |
-2.4340 |
1.3162 |
|
1.3162 |
0.0000 |
-2.4340 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3705 |
1.3705 |
2.3586 |
2.3586 |
2.0809 |
2.0809 |
3.3350 |
2.6255 |
3.3350 |
2.6255 |
| C2 |
1.3705 |
| 2.3481 |
1.3314 |
3.5833 |
1.0876 |
2.4850 |
2.0904 |
2.1091 |
4.4384 |
3.9848 |
| C3 |
1.3705 |
2.3481 |
| 3.5833 |
1.3314 |
2.4850 |
1.0876 |
4.4384 |
3.9848 |
2.0904 |
2.1091 |
| C4 |
2.3586 |
1.3314 |
3.5833 |
| 4.7133 |
2.1311 |
3.8161 |
1.0813 |
1.0826 |
5.6515 |
4.9108 |
| C5 |
2.3586 |
3.5833 |
1.3314 |
4.7133 |
| 3.8161 |
2.1311 |
5.6515 |
4.9108 |
1.0813 |
1.0826 |
| H6 |
2.0809 |
1.0876 |
2.4850 |
2.1311 |
3.8161 |
| 2.1261 |
2.4634 |
3.0937 |
4.4664 |
4.4633 |
| H7 |
2.0809 |
2.4850 |
1.0876 |
3.8161 |
2.1311 |
2.1261 |
| 4.4664 |
4.4633 |
2.4634 |
3.0937 |
| H8 |
3.3350 |
2.0904 |
4.4384 |
1.0813 |
5.6515 |
2.4634 |
4.4664 |
| 1.8628 |
6.5286 |
5.9372 |
| H9 |
2.6255 |
2.1091 |
3.9848 |
1.0826 |
4.9108 |
3.0937 |
4.4633 |
1.8628 |
| 5.9372 |
4.8679 |
| H10 |
3.3350 |
4.4384 |
2.0904 |
5.6515 |
1.0813 |
4.4664 |
2.4634 |
6.5286 |
5.9372 |
| 1.8628 |
| H11 |
2.6255 |
3.9848 |
2.1091 |
4.9108 |
1.0826 |
4.4633 |
3.0937 |
5.9372 |
4.8679 |
1.8628 |
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Maximum atom distance is 6.5286Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
121.596 |
|
O1 |
C3 |
C5 |
121.596 |
|
C2 |
O1 |
C3 |
117.891 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
115.195 |
|
O1 |
C3 |
H7 |
115.195 |
|
C2 |
C4 |
H8 |
119.731 |
|
C2 |
C4 |
H9 |
121.445 |
|
C3 |
C5 |
H10 |
119.731 |
|
C3 |
C5 |
H11 |
121.445 |
|
C4 |
C2 |
H6 |
123.208 |
|
C5 |
C3 |
H7 |
123.208 |
|
H8 |
C4 |
H9 |
118.824 |
|
H10 |
C5 |
H11 |
118.824 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.