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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/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4427 |
|
1.4427 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0850 |
|
0.0850 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9233 |
2.0069 |
|
2.0069 |
0.0000 |
0.9233 |
| H4 |
0.0000 |
-0.9233 |
2.0069 |
|
2.0069 |
0.0000 |
-0.9233 |
| O5 |
0.0000 |
1.1062 |
-0.7416 |
|
-0.7416 |
0.0000 |
1.1062 |
| O6 |
0.0000 |
-1.1062 |
-0.7416 |
|
-0.7416 |
0.0000 |
-1.1062 |
| C7 |
0.0000 |
2.4226 |
-0.1178 |
|
-0.1178 |
0.0000 |
2.4226 |
| C8 |
0.0000 |
-2.4226 |
-0.1178 |
|
-0.1178 |
0.0000 |
-2.4226 |
| H9 |
0.0000 |
3.1315 |
-0.9476 |
|
-0.9476 |
0.0000 |
3.1315 |
| H10 |
0.0000 |
-3.1315 |
-0.9476 |
|
-0.9476 |
0.0000 |
-3.1315 |
| H11 |
-0.8979 |
2.5650 |
0.4989 |
|
0.4989 |
-0.8979 |
2.5650 |
| H12 |
0.8979 |
2.5650 |
0.4989 |
|
0.4989 |
0.8979 |
2.5650 |
| H13 |
0.8979 |
-2.5650 |
0.4989 |
|
0.4989 |
0.8979 |
-2.5650 |
| H14 |
-0.8979 |
-2.5650 |
0.4989 |
|
0.4989 |
-0.8979 |
-2.5650 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3577 |
1.0821 |
1.0821 |
2.4484 |
2.4484 |
2.8817 |
2.8817 |
3.9395 |
3.9395 |
2.8768 |
2.8768 |
2.8768 |
2.8768 |
| C2 |
1.3577 |
| 2.1322 |
2.1322 |
1.3809 |
1.3809 |
2.4311 |
2.4311 |
3.2974 |
3.2974 |
2.7489 |
2.7489 |
2.7489 |
2.7489 |
| H3 |
1.0821 |
2.1322 |
| 1.8466 |
2.7547 |
3.4167 |
2.6005 |
3.9636 |
3.6886 |
5.0171 |
2.4032 |
2.4032 |
3.9050 |
3.9050 |
| H4 |
1.0821 |
2.1322 |
1.8466 |
| 3.4167 |
2.7547 |
3.9636 |
2.6005 |
5.0171 |
3.6886 |
3.9050 |
3.9050 |
2.4032 |
2.4032 |
| O5 |
2.4484 |
1.3809 |
2.7547 |
3.4167 |
| 2.2124 |
1.4568 |
3.5835 |
2.0358 |
4.2427 |
2.1150 |
2.1150 |
3.9778 |
3.9778 |
| O6 |
2.4484 |
1.3809 |
3.4167 |
2.7547 |
2.2124 |
| 3.5835 |
1.4568 |
4.2427 |
2.0358 |
3.9778 |
3.9778 |
2.1150 |
2.1150 |
| C7 |
2.8817 |
2.4311 |
2.6005 |
3.9636 |
1.4568 |
3.5835 |
| 4.8452 |
1.0914 |
5.6158 |
1.0985 |
1.0985 |
5.1052 |
5.1052 |
| C8 |
2.8817 |
2.4311 |
3.9636 |
2.6005 |
3.5835 |
1.4568 |
4.8452 |
| 5.6158 |
1.0914 |
5.1052 |
5.1052 |
1.0985 |
1.0985 |
| H9 |
3.9395 |
3.2974 |
3.6886 |
5.0171 |
2.0358 |
4.2427 |
1.0914 |
5.6158 |
| 6.2630 |
1.7943 |
1.7943 |
5.9455 |
5.9455 |
| H10 |
3.9395 |
3.2974 |
5.0171 |
3.6886 |
4.2427 |
2.0358 |
5.6158 |
1.0914 |
6.2630 |
| 5.9455 |
5.9455 |
1.7943 |
1.7943 |
| H11 |
2.8768 |
2.7489 |
2.4032 |
3.9050 |
2.1150 |
3.9778 |
1.0985 |
5.1052 |
1.7943 |
5.9455 |
| 1.7958 |
5.4352 |
5.1300 |
| H12 |
2.8768 |
2.7489 |
2.4032 |
3.9050 |
2.1150 |
3.9778 |
1.0985 |
5.1052 |
1.7943 |
5.9455 |
1.7958 |
| 5.1300 |
5.4352 |
| H13 |
2.8768 |
2.7489 |
3.9050 |
2.4032 |
3.9778 |
2.1150 |
5.1052 |
1.0985 |
5.9455 |
1.7943 |
5.4352 |
5.1300 |
| 1.7958 |
| H14 |
2.8768 |
2.7489 |
3.9050 |
2.4032 |
3.9778 |
2.1150 |
5.1052 |
1.0985 |
5.9455 |
1.7943 |
5.1300 |
5.4352 |
1.7958 |
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Maximum atom distance is 6.2630Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.771 |
|
C1 |
C2 |
O6 |
126.771 |
|
C2 |
O5 |
C7 |
117.875 |
|
C2 |
O6 |
C8 |
117.875 |
|
O5 |
C2 |
O6 |
106.458 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.431 |
|
C2 |
C1 |
H4 |
121.431 |
|
H3 |
C1 |
H4 |
117.138 |
|
O5 |
C7 |
H9 |
105.153 |
|
O5 |
C7 |
H11 |
110.948 |
|
O5 |
C7 |
H12 |
110.948 |
|
O6 |
C8 |
H10 |
105.153 |
|
O6 |
C8 |
H13 |
110.948 |
|
O6 |
C8 |
H14 |
110.948 |
|
H9 |
C7 |
H11 |
110.039 |
|
H9 |
C7 |
H12 |
110.039 |
|
H10 |
C8 |
H13 |
110.039 |
|
H10 |
C8 |
H14 |
110.039 |
|
H11 |
C7 |
H12 |
109.638 |
|
H13 |
C8 |
H14 |
109.638 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.