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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 C4H8O2 (Ethene, 1,1-dimethoxy-)
1A1 C2V
1910171554
InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3 INChIKey=FJTRNRFAIZEJJJ-UHFFFAOYSA-N
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.4160 |
| C2 |
0.0000 |
0.0000 |
0.0710 |
| H3 |
0.0000 |
0.9203 |
1.9781 |
| H4 |
0.0000 |
-0.9203 |
1.9781 |
| O5 |
0.0000 |
1.0809 |
-0.7461 |
| O6 |
0.0000 |
-1.0809 |
-0.7461 |
| C7 |
0.0000 |
2.3494 |
-0.1004 |
| C8 |
0.0000 |
-2.3494 |
-0.1004 |
| H9 |
0.0000 |
3.0829 |
-0.9046 |
| H10 |
0.0000 |
-3.0829 |
-0.9046 |
| H11 |
-0.8938 |
2.4740 |
0.5185 |
| H12 |
0.8938 |
2.4740 |
0.5185 |
| H13 |
0.8938 |
-2.4740 |
0.5185 |
| H14 |
-0.8938 |
-2.4740 |
0.5185 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3450 |
1.0784 |
1.0784 |
2.4172 |
2.4172 |
2.7963 |
2.7963 |
3.8587 |
3.8587 |
2.7793 |
2.7793 |
2.7793 |
2.7793 |
| C2 |
1.3450 |
| 2.1176 |
2.1176 |
1.3550 |
1.3550 |
2.3557 |
2.3557 |
3.2336 |
3.2336 |
2.6682 |
2.6682 |
2.6682 |
2.6682 |
| H3 |
1.0784 |
2.1176 |
| 1.8406 |
2.7289 |
3.3803 |
2.5224 |
3.8745 |
3.6038 |
4.9332 |
2.3115 |
2.3115 |
3.8014 |
3.8014 |
| H4 |
1.0784 |
2.1176 |
1.8406 |
| 3.3803 |
2.7289 |
3.8745 |
2.5224 |
4.9332 |
3.6038 |
3.8014 |
3.8014 |
2.3115 |
2.3115 |
| O5 |
2.4172 |
1.3550 |
2.7289 |
3.3803 |
| 2.1617 |
1.4234 |
3.4905 |
2.0083 |
4.1668 |
2.0830 |
2.0830 |
3.8775 |
3.8775 |
| O6 |
2.4172 |
1.3550 |
3.3803 |
2.7289 |
2.1617 |
| 3.4905 |
1.4234 |
4.1668 |
2.0083 |
3.8775 |
3.8775 |
2.0830 |
2.0830 |
| C7 |
2.7963 |
2.3557 |
2.5224 |
3.8745 |
1.4234 |
3.4905 |
| 4.6989 |
1.0885 |
5.4916 |
1.0943 |
1.0943 |
4.9444 |
4.9444 |
| C8 |
2.7963 |
2.3557 |
3.8745 |
2.5224 |
3.4905 |
1.4234 |
4.6989 |
| 5.4916 |
1.0885 |
4.9444 |
4.9444 |
1.0943 |
1.0943 |
| H9 |
3.8587 |
3.2336 |
3.6038 |
4.9332 |
2.0083 |
4.1668 |
1.0885 |
5.4916 |
| 6.1659 |
1.7875 |
1.7875 |
5.8054 |
5.8054 |
| H10 |
3.8587 |
3.2336 |
4.9332 |
3.6038 |
4.1668 |
2.0083 |
5.4916 |
1.0885 |
6.1659 |
| 5.8054 |
5.8054 |
1.7875 |
1.7875 |
| H11 |
2.7793 |
2.6682 |
2.3115 |
3.8014 |
2.0830 |
3.8775 |
1.0943 |
4.9444 |
1.7875 |
5.8054 |
| 1.7875 |
5.2609 |
4.9479 |
| H12 |
2.7793 |
2.6682 |
2.3115 |
3.8014 |
2.0830 |
3.8775 |
1.0943 |
4.9444 |
1.7875 |
5.8054 |
1.7875 |
| 4.9479 |
5.2609 |
| H13 |
2.7793 |
2.6682 |
3.8014 |
2.3115 |
3.8775 |
2.0830 |
4.9444 |
1.0943 |
5.8054 |
1.7875 |
5.2609 |
4.9479 |
| 1.7875 |
| H14 |
2.7793 |
2.6682 |
3.8014 |
2.3115 |
3.8775 |
2.0830 |
4.9444 |
1.0943 |
5.8054 |
1.7875 |
4.9479 |
5.2609 |
1.7875 |
|
Maximum atom distance is 6.1659Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.