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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
B97D3/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4224 |
|
1.4224 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0753 |
|
0.0753 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9235 |
1.9812 |
|
1.9812 |
0.0000 |
0.9235 |
| H4 |
0.0000 |
-0.9235 |
1.9812 |
|
1.9812 |
0.0000 |
-0.9235 |
| O5 |
0.0000 |
1.0828 |
-0.7387 |
|
-0.7387 |
0.0000 |
1.0828 |
| O6 |
0.0000 |
-1.0828 |
-0.7387 |
|
-0.7387 |
0.0000 |
-1.0828 |
| C7 |
0.0000 |
2.3619 |
-0.1105 |
|
-0.1105 |
0.0000 |
2.3619 |
| C8 |
0.0000 |
-2.3619 |
-0.1105 |
|
-0.1105 |
0.0000 |
-2.3619 |
| H9 |
0.0000 |
3.0907 |
-0.9218 |
|
-0.9218 |
0.0000 |
3.0907 |
| H10 |
0.0000 |
-3.0907 |
-0.9218 |
|
-0.9218 |
0.0000 |
-3.0907 |
| H11 |
-0.8950 |
2.4959 |
0.5100 |
|
0.5100 |
-0.8950 |
2.4959 |
| H12 |
0.8950 |
2.4959 |
0.5100 |
|
0.5100 |
0.8950 |
2.4959 |
| H13 |
0.8950 |
-2.4959 |
0.5100 |
|
0.5100 |
0.8950 |
-2.4959 |
| H14 |
-0.8950 |
-2.4959 |
0.5100 |
|
0.5100 |
-0.8950 |
-2.4959 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3471 |
1.0794 |
1.0794 |
2.4172 |
2.4172 |
2.8158 |
2.8158 |
3.8792 |
3.8792 |
2.8041 |
2.8041 |
2.8041 |
2.8041 |
| C2 |
1.3471 |
| 2.1179 |
2.1179 |
1.3546 |
1.3546 |
2.3692 |
2.3692 |
3.2475 |
3.2475 |
2.6869 |
2.6869 |
2.6869 |
2.6869 |
| H3 |
1.0794 |
2.1179 |
| 1.8469 |
2.7246 |
3.3798 |
2.5386 |
3.8948 |
3.6228 |
4.9539 |
2.3320 |
2.3320 |
3.8285 |
3.8285 |
| H4 |
1.0794 |
2.1179 |
1.8469 |
| 3.3798 |
2.7246 |
3.8948 |
2.5386 |
4.9539 |
3.6228 |
3.8285 |
3.8285 |
2.3320 |
2.3320 |
| O5 |
2.4172 |
1.3546 |
2.7246 |
3.3798 |
| 2.1656 |
1.4251 |
3.5015 |
2.0162 |
4.1775 |
2.0873 |
2.0873 |
3.8945 |
3.8945 |
| O6 |
2.4172 |
1.3546 |
3.3798 |
2.7246 |
2.1656 |
| 3.5015 |
1.4251 |
4.1775 |
2.0162 |
3.8945 |
3.8945 |
2.0873 |
2.0873 |
| C7 |
2.8158 |
2.3692 |
2.5386 |
3.8948 |
1.4251 |
3.5015 |
| 4.7239 |
1.0906 |
5.5126 |
1.0972 |
1.0972 |
4.9784 |
4.9784 |
| C8 |
2.8158 |
2.3692 |
3.8948 |
2.5386 |
3.5015 |
1.4251 |
4.7239 |
| 5.5126 |
1.0906 |
4.9784 |
4.9784 |
1.0972 |
1.0972 |
| H9 |
3.8792 |
3.2475 |
3.6228 |
4.9539 |
2.0162 |
4.1775 |
1.0906 |
5.5126 |
| 6.1814 |
1.7902 |
1.7902 |
5.8361 |
5.8361 |
| H10 |
3.8792 |
3.2475 |
4.9539 |
3.6228 |
4.1775 |
2.0162 |
5.5126 |
1.0906 |
6.1814 |
| 5.8361 |
5.8361 |
1.7902 |
1.7902 |
| H11 |
2.8041 |
2.6869 |
2.3320 |
3.8285 |
2.0873 |
3.8945 |
1.0972 |
4.9784 |
1.7902 |
5.8361 |
| 1.7900 |
5.3030 |
4.9917 |
| H12 |
2.8041 |
2.6869 |
2.3320 |
3.8285 |
2.0873 |
3.8945 |
1.0972 |
4.9784 |
1.7902 |
5.8361 |
1.7900 |
| 4.9917 |
5.3030 |
| H13 |
2.8041 |
2.6869 |
3.8285 |
2.3320 |
3.8945 |
2.0873 |
4.9784 |
1.0972 |
5.8361 |
1.7902 |
5.3030 |
4.9917 |
| 1.7900 |
| H14 |
2.8041 |
2.6869 |
3.8285 |
2.3320 |
3.8945 |
2.0873 |
4.9784 |
1.0972 |
5.8361 |
1.7902 |
4.9917 |
5.3030 |
1.7900 |
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Maximum atom distance is 6.1814Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
122.324 |
|
C1 |
C2 |
O6 |
122.324 |
|
C2 |
O5 |
C7 |
117.089 |
|
C2 |
O6 |
C8 |
117.089 |
|
O5 |
C2 |
O6 |
115.353 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
120.074 |
|
C2 |
C1 |
H4 |
120.074 |
|
H3 |
C1 |
H4 |
119.852 |
|
O5 |
C7 |
H9 |
115.734 |
|
O5 |
C7 |
H11 |
117.474 |
|
O5 |
C7 |
H12 |
117.474 |
|
O6 |
C8 |
H10 |
115.734 |
|
O6 |
C8 |
H13 |
117.474 |
|
O6 |
C8 |
H14 |
117.474 |
|
H9 |
C7 |
H11 |
101.524 |
|
H9 |
C7 |
H12 |
101.524 |
|
H10 |
C8 |
H13 |
101.524 |
|
H10 |
C8 |
H14 |
101.524 |
|
H11 |
C7 |
H12 |
100.359 |
|
H13 |
C8 |
H14 |
100.359 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.