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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 C4H8O2 (Ethene, 1,1-dimethoxy-)
1A1 C2V
1910171554
InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3 INChIKey=FJTRNRFAIZEJJJ-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4204 |
|
1.4204 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0796 |
|
0.0796 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9200 |
1.9802 |
|
1.9802 |
0.0000 |
0.9200 |
| H4 |
0.0000 |
-0.9200 |
1.9802 |
|
1.9802 |
0.0000 |
-0.9200 |
| O5 |
0.0000 |
1.0802 |
-0.7286 |
|
-0.7286 |
0.0000 |
1.0802 |
| O6 |
0.0000 |
-1.0802 |
-0.7286 |
|
-0.7286 |
0.0000 |
-1.0802 |
| C7 |
0.0000 |
2.3635 |
-0.1182 |
|
-0.1182 |
0.0000 |
2.3635 |
| C8 |
0.0000 |
-2.3635 |
-0.1182 |
|
-0.1182 |
0.0000 |
-2.3635 |
| H9 |
0.0000 |
3.0802 |
-0.9358 |
|
-0.9358 |
0.0000 |
3.0802 |
| H10 |
0.0000 |
-3.0802 |
-0.9358 |
|
-0.9358 |
0.0000 |
-3.0802 |
| H11 |
-0.8926 |
2.5084 |
0.4968 |
|
0.4968 |
-0.8926 |
2.5084 |
| H12 |
0.8926 |
2.5084 |
0.4968 |
|
0.4968 |
0.8926 |
2.5084 |
| H13 |
0.8926 |
-2.5084 |
0.4968 |
|
0.4968 |
0.8926 |
-2.5084 |
| H14 |
-0.8926 |
-2.5084 |
0.4968 |
|
0.4968 |
-0.8926 |
-2.5084 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3408 |
1.0769 |
1.0769 |
2.4052 |
2.4052 |
2.8202 |
2.8202 |
3.8781 |
3.8781 |
2.8182 |
2.8182 |
2.8182 |
2.8182 |
| C2 |
1.3408 |
| 2.1115 |
2.1115 |
1.3491 |
1.3491 |
2.3717 |
2.3717 |
3.2433 |
3.2433 |
2.6950 |
2.6950 |
2.6950 |
2.6950 |
| H3 |
1.0769 |
2.1115 |
| 1.8400 |
2.7135 |
3.3673 |
2.5469 |
3.8967 |
3.6290 |
4.9503 |
2.3495 |
2.3495 |
3.8408 |
3.8408 |
| H4 |
1.0769 |
2.1115 |
1.8400 |
| 3.3673 |
2.7135 |
3.8967 |
2.5469 |
4.9503 |
3.6290 |
3.8408 |
3.8408 |
2.3495 |
2.3495 |
| O5 |
2.4052 |
1.3491 |
2.7135 |
3.3673 |
| 2.1604 |
1.4210 |
3.4974 |
2.0107 |
4.1656 |
2.0828 |
2.0828 |
3.8957 |
3.8957 |
| O6 |
2.4052 |
1.3491 |
3.3673 |
2.7135 |
2.1604 |
| 3.4974 |
1.4210 |
4.1656 |
2.0107 |
3.8957 |
3.8957 |
2.0828 |
2.0828 |
| C7 |
2.8202 |
2.3717 |
2.5469 |
3.8967 |
1.4210 |
3.4974 |
| 4.7269 |
1.0873 |
5.5048 |
1.0937 |
1.0937 |
4.9910 |
4.9910 |
| C8 |
2.8202 |
2.3717 |
3.8967 |
2.5469 |
3.4974 |
1.4210 |
4.7269 |
| 5.5048 |
1.0873 |
4.9910 |
4.9910 |
1.0937 |
1.0937 |
| H9 |
3.8781 |
3.2433 |
3.6290 |
4.9503 |
2.0107 |
4.1656 |
1.0873 |
5.5048 |
| 6.1605 |
1.7822 |
1.7822 |
5.8380 |
5.8380 |
| H10 |
3.8781 |
3.2433 |
4.9503 |
3.6290 |
4.1656 |
2.0107 |
5.5048 |
1.0873 |
6.1605 |
| 5.8380 |
5.8380 |
1.7822 |
1.7822 |
| H11 |
2.8182 |
2.6950 |
2.3495 |
3.8408 |
2.0828 |
3.8957 |
1.0937 |
4.9910 |
1.7822 |
5.8380 |
| 1.7853 |
5.3250 |
5.0168 |
| H12 |
2.8182 |
2.6950 |
2.3495 |
3.8408 |
2.0828 |
3.8957 |
1.0937 |
4.9910 |
1.7822 |
5.8380 |
1.7853 |
| 5.0168 |
5.3250 |
| H13 |
2.8182 |
2.6950 |
3.8408 |
2.3495 |
3.8957 |
2.0828 |
4.9910 |
1.0937 |
5.8380 |
1.7822 |
5.3250 |
5.0168 |
| 1.7853 |
| H14 |
2.8182 |
2.6950 |
3.8408 |
2.3495 |
3.8957 |
2.0828 |
4.9910 |
1.0937 |
5.8380 |
1.7822 |
5.0168 |
5.3250 |
1.7853 |
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Maximum atom distance is 6.1605Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.803 |
|
C1 |
C2 |
O6 |
126.803 |
|
C2 |
O5 |
C7 |
117.760 |
|
C2 |
O6 |
C8 |
117.760 |
|
O5 |
C2 |
O6 |
106.394 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.317 |
|
C2 |
C1 |
H4 |
121.317 |
|
H3 |
C1 |
H4 |
117.367 |
|
O5 |
C7 |
H9 |
105.804 |
|
O5 |
C7 |
H11 |
111.177 |
|
O5 |
C7 |
H12 |
111.177 |
|
O6 |
C8 |
H10 |
105.804 |
|
O6 |
C8 |
H13 |
111.177 |
|
O6 |
C8 |
H14 |
111.177 |
|
H9 |
C7 |
H11 |
109.603 |
|
H9 |
C7 |
H12 |
109.603 |
|
H10 |
C8 |
H13 |
109.603 |
|
H10 |
C8 |
H14 |
109.603 |
|
H11 |
C7 |
H12 |
109.409 |
|
H13 |
C8 |
H14 |
109.409 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.