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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
HF/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 |
1.4145 |
|
1.4145 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0849 |
|
0.0849 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9126 |
1.9724 |
|
1.9724 |
0.0000 |
0.9126 |
| H4 |
0.0000 |
-0.9126 |
1.9724 |
|
1.9724 |
0.0000 |
-0.9126 |
| O5 |
0.0000 |
1.0669 |
-0.7059 |
|
-0.7059 |
0.0000 |
1.0669 |
| O6 |
0.0000 |
-1.0669 |
-0.7059 |
|
-0.7059 |
0.0000 |
-1.0669 |
| C7 |
0.0000 |
2.3443 |
-0.1344 |
|
-0.1344 |
0.0000 |
2.3443 |
| C8 |
0.0000 |
-2.3443 |
-0.1344 |
|
-0.1344 |
0.0000 |
-2.3443 |
| H9 |
0.0000 |
3.0396 |
-0.9586 |
|
-0.9586 |
0.0000 |
3.0396 |
| H10 |
0.0000 |
-3.0396 |
-0.9586 |
|
-0.9586 |
0.0000 |
-3.0396 |
| H11 |
-0.8850 |
2.5017 |
0.4708 |
|
0.4708 |
-0.8850 |
2.5017 |
| H12 |
0.8850 |
2.5017 |
0.4708 |
|
0.4708 |
0.8850 |
2.5017 |
| H13 |
0.8850 |
-2.5017 |
0.4708 |
|
0.4708 |
0.8850 |
-2.5017 |
| H14 |
-0.8850 |
-2.5017 |
0.4708 |
|
0.4708 |
-0.8850 |
-2.5017 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3296 |
1.0696 |
1.0696 |
2.3737 |
2.3737 |
2.8098 |
2.8098 |
3.8563 |
3.8563 |
2.8164 |
2.8164 |
2.8164 |
2.8164 |
| C2 |
1.3296 |
| 2.0966 |
2.0966 |
1.3280 |
1.3280 |
2.3545 |
2.3545 |
3.2137 |
3.2137 |
2.6815 |
2.6815 |
2.6815 |
2.6815 |
| H3 |
1.0696 |
2.0966 |
| 1.8252 |
2.6828 |
3.3304 |
2.5472 |
3.8789 |
3.6215 |
4.9205 |
2.3586 |
2.3586 |
3.8334 |
3.8334 |
| H4 |
1.0696 |
2.0966 |
1.8252 |
| 3.3304 |
2.6828 |
3.8789 |
2.5472 |
4.9205 |
3.6215 |
3.8334 |
3.8334 |
2.3586 |
2.3586 |
| O5 |
2.3737 |
1.3280 |
2.6828 |
3.3304 |
| 2.1337 |
1.3995 |
3.4587 |
1.9889 |
4.1142 |
2.0559 |
2.0559 |
3.8604 |
3.8604 |
| O6 |
2.3737 |
1.3280 |
3.3304 |
2.6828 |
2.1337 |
| 3.4587 |
1.3995 |
4.1142 |
1.9889 |
3.8604 |
3.8604 |
2.0559 |
2.0559 |
| C7 |
2.8098 |
2.3545 |
2.5472 |
3.8789 |
1.3995 |
3.4587 |
| 4.6886 |
1.0783 |
5.4466 |
1.0836 |
1.0836 |
4.9631 |
4.9631 |
| C8 |
2.8098 |
2.3545 |
3.8789 |
2.5472 |
3.4587 |
1.3995 |
4.6886 |
| 5.4466 |
1.0783 |
4.9631 |
4.9631 |
1.0836 |
1.0836 |
| H9 |
3.8563 |
3.2137 |
3.6215 |
4.9205 |
1.9889 |
4.1142 |
1.0783 |
5.4466 |
| 6.0792 |
1.7652 |
1.7652 |
5.7907 |
5.7907 |
| H10 |
3.8563 |
3.2137 |
4.9205 |
3.6215 |
4.1142 |
1.9889 |
5.4466 |
1.0783 |
6.0792 |
| 5.7907 |
5.7907 |
1.7652 |
1.7652 |
| H11 |
2.8164 |
2.6815 |
2.3586 |
3.8334 |
2.0559 |
3.8604 |
1.0836 |
4.9631 |
1.7652 |
5.7907 |
| 1.7700 |
5.3072 |
5.0033 |
| H12 |
2.8164 |
2.6815 |
2.3586 |
3.8334 |
2.0559 |
3.8604 |
1.0836 |
4.9631 |
1.7652 |
5.7907 |
1.7700 |
| 5.0033 |
5.3072 |
| H13 |
2.8164 |
2.6815 |
3.8334 |
2.3586 |
3.8604 |
2.0559 |
4.9631 |
1.0836 |
5.7907 |
1.7652 |
5.3072 |
5.0033 |
| 1.7700 |
| H14 |
2.8164 |
2.6815 |
3.8334 |
2.3586 |
3.8604 |
2.0559 |
4.9631 |
1.0836 |
5.7907 |
1.7652 |
5.0033 |
5.3072 |
1.7700 |
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Maximum atom distance is 6.0792Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.548 |
|
C1 |
C2 |
O6 |
126.548 |
|
C2 |
O5 |
C7 |
119.346 |
|
C2 |
O6 |
C8 |
119.346 |
|
O5 |
C2 |
O6 |
106.904 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.439 |
|
C2 |
C1 |
H4 |
121.439 |
|
H3 |
C1 |
H4 |
117.122 |
|
O5 |
C7 |
H9 |
106.045 |
|
O5 |
C7 |
H11 |
111.141 |
|
O5 |
C7 |
H12 |
111.141 |
|
O6 |
C8 |
H10 |
106.045 |
|
O6 |
C8 |
H13 |
111.141 |
|
O6 |
C8 |
H14 |
111.141 |
|
H9 |
C7 |
H11 |
109.466 |
|
H9 |
C7 |
H12 |
109.466 |
|
H10 |
C8 |
H13 |
109.466 |
|
H10 |
C8 |
H14 |
109.466 |
|
H11 |
C7 |
H12 |
109.510 |
|
H13 |
C8 |
H14 |
109.510 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.