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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/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4217 |
|
1.4217 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0793 |
|
0.0793 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9198 |
1.9858 |
|
1.9858 |
0.0000 |
0.9198 |
| H4 |
0.0000 |
-0.9198 |
1.9858 |
|
1.9858 |
0.0000 |
-0.9198 |
| O5 |
0.0000 |
1.0801 |
-0.7302 |
|
-0.7302 |
0.0000 |
1.0801 |
| O6 |
0.0000 |
-1.0801 |
-0.7302 |
|
-0.7302 |
0.0000 |
-1.0801 |
| C7 |
0.0000 |
2.3600 |
-0.1181 |
|
-0.1181 |
0.0000 |
2.3600 |
| C8 |
0.0000 |
-2.3600 |
-0.1181 |
|
-0.1181 |
0.0000 |
-2.3600 |
| H9 |
0.0000 |
3.0788 |
-0.9351 |
|
-0.9351 |
0.0000 |
3.0788 |
| H10 |
0.0000 |
-3.0788 |
-0.9351 |
|
-0.9351 |
0.0000 |
-3.0788 |
| H11 |
-0.8932 |
2.5044 |
0.4982 |
|
0.4982 |
-0.8932 |
2.5044 |
| H12 |
0.8932 |
2.5044 |
0.4982 |
|
0.4982 |
0.8932 |
2.5044 |
| H13 |
0.8932 |
-2.5044 |
0.4982 |
|
0.4982 |
0.8932 |
-2.5044 |
| H14 |
-0.8932 |
-2.5044 |
0.4982 |
|
0.4982 |
-0.8932 |
-2.5044 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3424 |
1.0790 |
1.0790 |
2.4078 |
2.4078 |
2.8179 |
2.8179 |
3.8773 |
3.8773 |
2.8147 |
2.8147 |
2.8147 |
2.8147 |
| C2 |
1.3424 |
| 2.1168 |
2.1168 |
1.3498 |
1.3498 |
2.3682 |
2.3682 |
3.2416 |
3.2416 |
2.6917 |
2.6917 |
2.6917 |
2.6917 |
| H3 |
1.0790 |
2.1168 |
| 1.8395 |
2.7207 |
3.3729 |
2.5497 |
3.8966 |
3.6323 |
4.9518 |
2.3498 |
2.3498 |
3.8387 |
3.8387 |
| H4 |
1.0790 |
2.1168 |
1.8395 |
| 3.3729 |
2.7207 |
3.8966 |
2.5497 |
4.9518 |
3.6323 |
3.8387 |
3.8387 |
2.3498 |
2.3498 |
| O5 |
2.4078 |
1.3498 |
2.7207 |
3.3729 |
| 2.1602 |
1.4187 |
3.4941 |
2.0092 |
4.1640 |
2.0821 |
2.0821 |
3.8930 |
3.8930 |
| O6 |
2.4078 |
1.3498 |
3.3729 |
2.7207 |
2.1602 |
| 3.4941 |
1.4187 |
4.1640 |
2.0092 |
3.8930 |
3.8930 |
2.0821 |
2.0821 |
| C7 |
2.8179 |
2.3682 |
2.5497 |
3.8966 |
1.4187 |
3.4941 |
| 4.7199 |
1.0882 |
5.4998 |
1.0948 |
1.0948 |
4.9839 |
4.9839 |
| C8 |
2.8179 |
2.3682 |
3.8966 |
2.5497 |
3.4941 |
1.4187 |
4.7199 |
| 5.4998 |
1.0882 |
4.9839 |
4.9839 |
1.0948 |
1.0948 |
| H9 |
3.8773 |
3.2416 |
3.6323 |
4.9518 |
2.0092 |
4.1640 |
1.0882 |
5.4998 |
| 6.1576 |
1.7838 |
1.7838 |
5.8330 |
5.8330 |
| H10 |
3.8773 |
3.2416 |
4.9518 |
3.6323 |
4.1640 |
2.0092 |
5.4998 |
1.0882 |
6.1576 |
| 5.8330 |
5.8330 |
1.7838 |
1.7838 |
| H11 |
2.8147 |
2.6917 |
2.3498 |
3.8387 |
2.0821 |
3.8930 |
1.0948 |
4.9839 |
1.7838 |
5.8330 |
| 1.7863 |
5.3178 |
5.0088 |
| H12 |
2.8147 |
2.6917 |
2.3498 |
3.8387 |
2.0821 |
3.8930 |
1.0948 |
4.9839 |
1.7838 |
5.8330 |
1.7863 |
| 5.0088 |
5.3178 |
| H13 |
2.8147 |
2.6917 |
3.8387 |
2.3498 |
3.8930 |
2.0821 |
4.9839 |
1.0948 |
5.8330 |
1.7838 |
5.3178 |
5.0088 |
| 1.7863 |
| H14 |
2.8147 |
2.6917 |
3.8387 |
2.3498 |
3.8930 |
2.0821 |
4.9839 |
1.0948 |
5.8330 |
1.7838 |
5.0088 |
5.3178 |
1.7863 |
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Maximum atom distance is 6.1576Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.851 |
|
C1 |
C2 |
O6 |
126.851 |
|
C2 |
O5 |
C7 |
117.591 |
|
C2 |
O6 |
C8 |
117.591 |
|
O5 |
C2 |
O6 |
106.298 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.522 |
|
C2 |
C1 |
H4 |
121.522 |
|
H3 |
C1 |
H4 |
116.957 |
|
O5 |
C7 |
H9 |
105.788 |
|
O5 |
C7 |
H11 |
111.218 |
|
O5 |
C7 |
H12 |
111.218 |
|
O6 |
C8 |
H10 |
105.788 |
|
O6 |
C8 |
H13 |
111.218 |
|
O6 |
C8 |
H14 |
111.218 |
|
H9 |
C7 |
H11 |
109.603 |
|
H9 |
C7 |
H12 |
109.603 |
|
H10 |
C8 |
H13 |
109.603 |
|
H10 |
C8 |
H14 |
109.603 |
|
H11 |
C7 |
H12 |
109.344 |
|
H13 |
C8 |
H14 |
109.344 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.