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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
MP3=FULL/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3560 |
|
0.0000 |
1.3560 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.0168 |
|
0.0000 |
-0.0168 |
0.0000 |
| H3 |
0.0000 |
0.8950 |
1.8745 |
|
0.8950 |
1.8745 |
0.0000 |
| H4 |
0.0000 |
-0.8950 |
1.8745 |
|
-0.8950 |
1.8745 |
0.0000 |
| O5 |
0.0000 |
1.2286 |
-0.7896 |
|
1.2286 |
-0.7896 |
0.0000 |
| O6 |
0.0000 |
-1.2286 |
-0.7896 |
|
-1.2286 |
-0.7896 |
0.0000 |
| C7 |
0.0000 |
2.4986 |
-0.0332 |
|
2.4986 |
-0.0332 |
0.0000 |
| C8 |
0.0000 |
-2.4986 |
-0.0332 |
|
-2.4986 |
-0.0332 |
0.0000 |
| H9 |
0.0000 |
3.3698 |
-0.6097 |
|
3.3698 |
-0.6097 |
0.0000 |
| H10 |
0.0000 |
-3.3698 |
-0.6097 |
|
-3.3698 |
-0.6097 |
0.0000 |
| H11 |
-0.8093 |
2.6764 |
0.6167 |
|
2.6764 |
0.6167 |
-0.8093 |
| H12 |
0.8093 |
2.6764 |
0.6167 |
|
2.6764 |
0.6167 |
0.8093 |
| H13 |
0.8093 |
-2.6764 |
0.6167 |
|
-2.6764 |
0.6167 |
0.8093 |
| H14 |
-0.8093 |
-2.6764 |
0.6167 |
|
-2.6764 |
0.6167 |
-0.8093 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3728 |
1.0343 |
1.0343 |
2.4725 |
2.4725 |
2.8589 |
2.8589 |
3.9012 |
3.9012 |
2.8921 |
2.8921 |
2.8921 |
2.8921 |
| C2 |
1.3728 |
| 2.0923 |
2.0923 |
1.4514 |
1.4514 |
2.4987 |
2.4987 |
3.4216 |
3.4216 |
2.8669 |
2.8669 |
2.8669 |
2.8669 |
| H3 |
1.0343 |
2.0923 |
| 1.7899 |
2.6849 |
3.4069 |
2.4922 |
3.8930 |
3.5066 |
4.9355 |
2.3260 |
2.3260 |
3.8719 |
3.8719 |
| H4 |
1.0343 |
2.0923 |
1.7899 |
| 3.4069 |
2.6849 |
3.8930 |
2.4922 |
4.9355 |
3.5066 |
3.8719 |
3.8719 |
2.3260 |
2.3260 |
| O5 |
2.4725 |
1.4514 |
2.6849 |
3.4069 |
| 2.4571 |
1.4782 |
3.8032 |
2.1488 |
4.6019 |
2.1746 |
2.1746 |
4.2286 |
4.2286 |
| O6 |
2.4725 |
1.4514 |
3.4069 |
2.6849 |
2.4571 |
| 3.8032 |
1.4782 |
4.6019 |
2.1488 |
4.2286 |
4.2286 |
2.1746 |
2.1746 |
| C7 |
2.8589 |
2.4987 |
2.4922 |
3.8930 |
1.4782 |
3.8032 |
| 4.9973 |
1.0447 |
5.8967 |
1.0531 |
1.0531 |
5.2781 |
5.2781 |
| C8 |
2.8589 |
2.4987 |
3.8930 |
2.4922 |
3.8032 |
1.4782 |
4.9973 |
| 5.8967 |
1.0447 |
5.2781 |
5.2781 |
1.0531 |
1.0531 |
| H9 |
3.9012 |
3.4216 |
3.5066 |
4.9355 |
2.1488 |
4.6019 |
1.0447 |
5.8967 |
| 6.7396 |
1.6248 |
1.6248 |
6.2221 |
6.2221 |
| H10 |
3.9012 |
3.4216 |
4.9355 |
3.5066 |
4.6019 |
2.1488 |
5.8967 |
1.0447 |
6.7396 |
| 6.2221 |
6.2221 |
1.6248 |
1.6248 |
| H11 |
2.8921 |
2.8669 |
2.3260 |
3.8719 |
2.1746 |
4.2286 |
1.0531 |
5.2781 |
1.6248 |
6.2221 |
| 1.6186 |
5.5921 |
5.3527 |
| H12 |
2.8921 |
2.8669 |
2.3260 |
3.8719 |
2.1746 |
4.2286 |
1.0531 |
5.2781 |
1.6248 |
6.2221 |
1.6186 |
| 5.3527 |
5.5921 |
| H13 |
2.8921 |
2.8669 |
3.8719 |
2.3260 |
4.2286 |
2.1746 |
5.2781 |
1.0531 |
6.2221 |
1.6248 |
5.5921 |
5.3527 |
| 1.6186 |
| H14 |
2.8921 |
2.8669 |
3.8719 |
2.3260 |
4.2286 |
2.1746 |
5.2781 |
1.0531 |
6.2221 |
1.6248 |
5.3527 |
5.5921 |
1.6186 |
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Maximum atom distance is 6.7396Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
122.171 |
|
C1 |
C2 |
O6 |
122.171 |
|
C2 |
O5 |
C7 |
117.052 |
|
C2 |
O6 |
C8 |
117.052 |
|
O5 |
C2 |
O6 |
115.657 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
120.083 |
|
C2 |
C1 |
H4 |
120.083 |
|
H3 |
C1 |
H4 |
119.835 |
|
O5 |
C7 |
H9 |
115.727 |
|
O5 |
C7 |
H11 |
117.440 |
|
O5 |
C7 |
H12 |
117.440 |
|
O6 |
C8 |
H10 |
115.727 |
|
O6 |
C8 |
H13 |
117.440 |
|
O6 |
C8 |
H14 |
117.440 |
|
H9 |
C7 |
H11 |
101.528 |
|
H9 |
C7 |
H12 |
101.528 |
|
H10 |
C8 |
H13 |
101.528 |
|
H10 |
C8 |
H14 |
101.528 |
|
H11 |
C7 |
H12 |
100.442 |
|
H13 |
C8 |
H14 |
100.442 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.