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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4184 |
|
1.4184 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0746 |
|
0.0746 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9228 |
1.9815 |
|
1.9815 |
0.0000 |
0.9228 |
| H4 |
0.0000 |
-0.9228 |
1.9815 |
|
1.9815 |
0.0000 |
-0.9228 |
| O5 |
0.0000 |
1.0781 |
-0.7349 |
|
-0.7349 |
0.0000 |
1.0781 |
| O6 |
0.0000 |
-1.0781 |
-0.7349 |
|
-0.7349 |
0.0000 |
-1.0781 |
| C7 |
0.0000 |
2.3458 |
-0.1125 |
|
-0.1125 |
0.0000 |
2.3458 |
| C8 |
0.0000 |
-2.3458 |
-0.1125 |
|
-0.1125 |
0.0000 |
-2.3458 |
| H9 |
0.0000 |
3.0774 |
-0.9222 |
|
-0.9222 |
0.0000 |
3.0774 |
| H10 |
0.0000 |
-3.0774 |
-0.9222 |
|
-0.9222 |
0.0000 |
-3.0774 |
| H11 |
-0.8947 |
2.4842 |
0.5082 |
|
0.5082 |
-0.8947 |
2.4842 |
| H12 |
0.8947 |
2.4842 |
0.5082 |
|
0.5082 |
0.8947 |
2.4842 |
| H13 |
0.8947 |
-2.4842 |
0.5082 |
|
0.5082 |
0.8947 |
-2.4842 |
| H14 |
-0.8947 |
-2.4842 |
0.5082 |
|
0.5082 |
-0.8947 |
-2.4842 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3439 |
1.0810 |
1.0810 |
2.4082 |
2.4082 |
2.8011 |
2.8011 |
3.8664 |
3.8664 |
2.7929 |
2.7929 |
2.7929 |
2.7929 |
| C2 |
1.3439 |
| 2.1185 |
2.1185 |
1.3482 |
1.3482 |
2.3532 |
2.3532 |
3.2348 |
3.2348 |
2.6758 |
2.6758 |
2.6758 |
2.6758 |
| H3 |
1.0810 |
2.1185 |
| 1.8455 |
2.7209 |
3.3738 |
2.5318 |
3.8818 |
3.6158 |
4.9430 |
2.3258 |
2.3258 |
3.8182 |
3.8182 |
| H4 |
1.0810 |
2.1185 |
1.8455 |
| 3.3738 |
2.7209 |
3.8818 |
2.5318 |
4.9430 |
3.6158 |
3.8182 |
3.8182 |
2.3258 |
2.3258 |
| O5 |
2.4082 |
1.3482 |
2.7209 |
3.3738 |
| 2.1563 |
1.4122 |
3.4800 |
2.0080 |
4.1598 |
2.0792 |
2.0792 |
3.8777 |
3.8777 |
| O6 |
2.4082 |
1.3482 |
3.3738 |
2.7209 |
2.1563 |
| 3.4800 |
1.4122 |
4.1598 |
2.0080 |
3.8777 |
3.8777 |
2.0792 |
2.0792 |
| C7 |
2.8011 |
2.3532 |
2.5318 |
3.8818 |
1.4122 |
3.4800 |
| 4.6915 |
1.0913 |
5.4833 |
1.0977 |
1.0977 |
4.9512 |
4.9512 |
| C8 |
2.8011 |
2.3532 |
3.8818 |
2.5318 |
3.4800 |
1.4122 |
4.6915 |
| 5.4833 |
1.0913 |
4.9512 |
4.9512 |
1.0977 |
1.0977 |
| H9 |
3.8664 |
3.2348 |
3.6158 |
4.9430 |
2.0080 |
4.1598 |
1.0913 |
5.4833 |
| 6.1548 |
1.7884 |
1.7884 |
5.8119 |
5.8119 |
| H10 |
3.8664 |
3.2348 |
4.9430 |
3.6158 |
4.1598 |
2.0080 |
5.4833 |
1.0913 |
6.1548 |
| 5.8119 |
5.8119 |
1.7884 |
1.7884 |
| H11 |
2.7929 |
2.6758 |
2.3258 |
3.8182 |
2.0792 |
3.8777 |
1.0977 |
4.9512 |
1.7884 |
5.8119 |
| 1.7893 |
5.2808 |
4.9685 |
| H12 |
2.7929 |
2.6758 |
2.3258 |
3.8182 |
2.0792 |
3.8777 |
1.0977 |
4.9512 |
1.7884 |
5.8119 |
1.7893 |
| 4.9685 |
5.2808 |
| H13 |
2.7929 |
2.6758 |
3.8182 |
2.3258 |
3.8777 |
2.0792 |
4.9512 |
1.0977 |
5.8119 |
1.7884 |
5.2808 |
4.9685 |
| 1.7893 |
| H14 |
2.7929 |
2.6758 |
3.8182 |
2.3258 |
3.8777 |
2.0792 |
4.9512 |
1.0977 |
5.8119 |
1.7884 |
4.9685 |
5.2808 |
1.7893 |
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Maximum atom distance is 6.1548Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.900 |
|
C1 |
C2 |
O6 |
126.900 |
|
C2 |
O5 |
C7 |
116.947 |
|
C2 |
O6 |
C8 |
116.947 |
|
O5 |
C2 |
O6 |
106.199 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.391 |
|
C2 |
C1 |
H4 |
121.391 |
|
H3 |
C1 |
H4 |
117.218 |
|
O5 |
C7 |
H9 |
105.948 |
|
O5 |
C7 |
H11 |
111.253 |
|
O5 |
C7 |
H12 |
111.253 |
|
O6 |
C8 |
H10 |
105.948 |
|
O6 |
C8 |
H13 |
111.253 |
|
O6 |
C8 |
H14 |
111.253 |
|
H9 |
C7 |
H11 |
109.572 |
|
H9 |
C7 |
H12 |
109.572 |
|
H10 |
C8 |
H13 |
109.572 |
|
H10 |
C8 |
H14 |
109.572 |
|
H11 |
C7 |
H12 |
109.186 |
|
H13 |
C8 |
H14 |
109.186 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.