|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/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 |
1.4153 |
|
0.0000 |
1.4153 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0864 |
|
0.0000 |
0.0864 |
0.0000 |
| H3 |
0.0000 |
0.9138 |
1.9708 |
|
0.9138 |
1.9708 |
0.0000 |
| H4 |
0.0000 |
-0.9138 |
1.9708 |
|
-0.9138 |
1.9708 |
0.0000 |
| O5 |
0.0000 |
1.0681 |
-0.7080 |
|
1.0681 |
-0.7080 |
0.0000 |
| O6 |
0.0000 |
-1.0681 |
-0.7080 |
|
-1.0681 |
-0.7080 |
0.0000 |
| C7 |
0.0000 |
2.3464 |
-0.1336 |
|
2.3464 |
-0.1336 |
0.0000 |
| C8 |
0.0000 |
-2.3464 |
-0.1336 |
|
-2.3464 |
-0.1336 |
0.0000 |
| H9 |
0.0000 |
3.0448 |
-0.9570 |
|
3.0448 |
-0.9570 |
0.0000 |
| H10 |
0.0000 |
-3.0448 |
-0.9570 |
|
-3.0448 |
-0.9570 |
0.0000 |
| H11 |
-0.8851 |
2.5025 |
0.4733 |
|
2.5025 |
0.4733 |
-0.8851 |
| H12 |
0.8851 |
2.5025 |
0.4733 |
|
2.5025 |
0.4733 |
0.8851 |
| H13 |
0.8851 |
-2.5025 |
0.4733 |
|
-2.5025 |
0.4733 |
0.8851 |
| H14 |
-0.8851 |
-2.5025 |
0.4733 |
|
-2.5025 |
0.4733 |
-0.8851 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3289 |
1.0694 |
1.0694 |
2.3768 |
2.3768 |
2.8115 |
2.8115 |
3.8599 |
3.8599 |
2.8166 |
2.8166 |
2.8166 |
2.8166 |
| C2 |
1.3289 |
| 2.0942 |
2.0942 |
1.3311 |
1.3311 |
2.3567 |
2.3567 |
3.2186 |
3.2186 |
2.6825 |
2.6825 |
2.6825 |
2.6825 |
| H3 |
1.0694 |
2.0942 |
| 1.8276 |
2.6832 |
3.3322 |
2.5457 |
3.8803 |
3.6212 |
4.9236 |
2.3558 |
2.3558 |
3.8336 |
3.8336 |
| H4 |
1.0694 |
2.0942 |
1.8276 |
| 3.3322 |
2.6832 |
3.8803 |
2.5457 |
4.9236 |
3.6212 |
3.8336 |
3.8336 |
2.3558 |
2.3558 |
| O5 |
2.3768 |
1.3311 |
2.6832 |
3.3322 |
| 2.1362 |
1.4014 |
3.4624 |
1.9923 |
4.1204 |
2.0582 |
2.0582 |
3.8637 |
3.8637 |
| O6 |
2.3768 |
1.3311 |
3.3322 |
2.6832 |
2.1362 |
| 3.4624 |
1.4014 |
4.1204 |
1.9923 |
3.8637 |
3.8637 |
2.0582 |
2.0582 |
| C7 |
2.8115 |
2.3567 |
2.5457 |
3.8803 |
1.4014 |
3.4624 |
| 4.6927 |
1.0797 |
5.4537 |
1.0845 |
1.0845 |
4.9662 |
4.9662 |
| C8 |
2.8115 |
2.3567 |
3.8803 |
2.5457 |
3.4624 |
1.4014 |
4.6927 |
| 5.4537 |
1.0797 |
4.9662 |
4.9662 |
1.0845 |
1.0845 |
| H9 |
3.8599 |
3.2186 |
3.6212 |
4.9236 |
1.9923 |
4.1204 |
1.0797 |
5.4537 |
| 6.0896 |
1.7673 |
1.7673 |
5.7967 |
5.7967 |
| H10 |
3.8599 |
3.2186 |
4.9236 |
3.6212 |
4.1204 |
1.9923 |
5.4537 |
1.0797 |
6.0896 |
| 5.7967 |
5.7967 |
1.7673 |
1.7673 |
| H11 |
2.8166 |
2.6825 |
2.3558 |
3.8336 |
2.0582 |
3.8637 |
1.0845 |
4.9662 |
1.7673 |
5.7967 |
| 1.7703 |
5.3088 |
5.0050 |
| H12 |
2.8166 |
2.6825 |
2.3558 |
3.8336 |
2.0582 |
3.8637 |
1.0845 |
4.9662 |
1.7673 |
5.7967 |
1.7703 |
| 5.0050 |
5.3088 |
| H13 |
2.8166 |
2.6825 |
3.8336 |
2.3558 |
3.8637 |
2.0582 |
4.9662 |
1.0845 |
5.7967 |
1.7673 |
5.3088 |
5.0050 |
| 1.7703 |
| H14 |
2.8166 |
2.6825 |
3.8336 |
2.3558 |
3.8637 |
2.0582 |
4.9662 |
1.0845 |
5.7967 |
1.7673 |
5.0050 |
5.3088 |
1.7703 |
|
Maximum atom distance is 6.0896Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.638 |
|
C1 |
C2 |
O6 |
126.638 |
|
C2 |
O5 |
C7 |
119.167 |
|
C2 |
O6 |
C8 |
119.167 |
|
O5 |
C2 |
O6 |
106.724 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.294 |
|
C2 |
C1 |
H4 |
121.294 |
|
H3 |
C1 |
H4 |
117.413 |
|
O5 |
C7 |
H9 |
106.111 |
|
O5 |
C7 |
H11 |
111.141 |
|
O5 |
C7 |
H12 |
111.141 |
|
O6 |
C8 |
H10 |
106.111 |
|
O6 |
C8 |
H13 |
111.141 |
|
O6 |
C8 |
H14 |
111.141 |
|
H9 |
C7 |
H11 |
109.490 |
|
H9 |
C7 |
H12 |
109.490 |
|
H10 |
C8 |
H13 |
109.490 |
|
H10 |
C8 |
H14 |
109.490 |
|
H11 |
C7 |
H12 |
109.402 |
|
H13 |
C8 |
H14 |
109.402 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.