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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
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3620 |
|
1.3620 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.0145 |
|
-0.0145 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.8981 |
1.8820 |
|
1.8820 |
0.0000 |
0.8981 |
| H4 |
0.0000 |
-0.8981 |
1.8820 |
|
1.8820 |
0.0000 |
-0.8981 |
| O5 |
0.0000 |
1.2284 |
-0.7907 |
|
-0.7907 |
0.0000 |
1.2284 |
| O6 |
0.0000 |
-1.2284 |
-0.7907 |
|
-0.7907 |
0.0000 |
-1.2284 |
| C7 |
0.0000 |
2.5029 |
-0.0361 |
|
-0.0361 |
0.0000 |
2.5029 |
| C8 |
0.0000 |
-2.5029 |
-0.0361 |
|
-0.0361 |
0.0000 |
-2.5029 |
| H9 |
0.0000 |
3.3766 |
-0.6153 |
|
-0.6153 |
0.0000 |
3.3766 |
| H10 |
0.0000 |
-3.3766 |
-0.6153 |
|
-0.6153 |
0.0000 |
-3.3766 |
| H11 |
-0.8110 |
2.6848 |
0.6165 |
|
0.6165 |
-0.8110 |
2.6848 |
| H12 |
0.8110 |
2.6848 |
0.6165 |
|
0.6165 |
0.8110 |
2.6848 |
| H13 |
0.8110 |
-2.6848 |
0.6165 |
|
0.6165 |
0.8110 |
-2.6848 |
| H14 |
-0.8110 |
-2.6848 |
0.6165 |
|
0.6165 |
-0.8110 |
-2.6848 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3766 |
1.0377 |
1.0377 |
2.4785 |
2.4785 |
2.8669 |
2.8669 |
3.9129 |
3.9129 |
2.9020 |
2.9020 |
2.9020 |
2.9020 |
| C2 |
1.3766 |
| 2.0984 |
2.0984 |
1.4530 |
1.4530 |
2.5030 |
2.5030 |
3.4296 |
3.4296 |
2.8747 |
2.8747 |
2.8747 |
2.8747 |
| H3 |
1.0377 |
2.0984 |
| 1.7961 |
2.6930 |
3.4154 |
2.5009 |
3.9046 |
3.5184 |
4.9506 |
2.3349 |
2.3349 |
3.8854 |
3.8854 |
| H4 |
1.0377 |
2.0984 |
1.7961 |
| 3.4154 |
2.6930 |
3.9046 |
2.5009 |
4.9506 |
3.5184 |
3.8854 |
3.8854 |
2.3349 |
2.3349 |
| O5 |
2.4785 |
1.4530 |
2.6930 |
3.4154 |
| 2.4568 |
1.4811 |
3.8068 |
2.1553 |
4.6083 |
2.1815 |
2.1815 |
4.2368 |
4.2368 |
| O6 |
2.4785 |
1.4530 |
3.4154 |
2.6930 |
2.4568 |
| 3.8068 |
1.4811 |
4.6083 |
2.1553 |
4.2368 |
4.2368 |
2.1815 |
2.1815 |
| C7 |
2.8669 |
2.5030 |
2.5009 |
3.9046 |
1.4811 |
3.8068 |
| 5.0058 |
1.0482 |
5.9079 |
1.0567 |
1.0567 |
5.2911 |
5.2911 |
| C8 |
2.8669 |
2.5030 |
3.9046 |
2.5009 |
3.8068 |
1.4811 |
5.0058 |
| 5.9079 |
1.0482 |
5.2911 |
5.2911 |
1.0567 |
1.0567 |
| H9 |
3.9129 |
3.4296 |
3.5184 |
4.9506 |
2.1553 |
4.6083 |
1.0482 |
5.9079 |
| 6.7531 |
1.6290 |
1.6290 |
6.2382 |
6.2382 |
| H10 |
3.9129 |
3.4296 |
4.9506 |
3.5184 |
4.6083 |
2.1553 |
5.9079 |
1.0482 |
6.7531 |
| 6.2382 |
6.2382 |
1.6290 |
1.6290 |
| H11 |
2.9020 |
2.8747 |
2.3349 |
3.8854 |
2.1815 |
4.2368 |
1.0567 |
5.2911 |
1.6290 |
6.2382 |
| 1.6221 |
5.6092 |
5.3695 |
| H12 |
2.9020 |
2.8747 |
2.3349 |
3.8854 |
2.1815 |
4.2368 |
1.0567 |
5.2911 |
1.6290 |
6.2382 |
1.6221 |
| 5.3695 |
5.6092 |
| H13 |
2.9020 |
2.8747 |
3.8854 |
2.3349 |
4.2368 |
2.1815 |
5.2911 |
1.0567 |
6.2382 |
1.6290 |
5.6092 |
5.3695 |
| 1.6221 |
| H14 |
2.9020 |
2.8747 |
3.8854 |
2.3349 |
4.2368 |
2.1815 |
5.2911 |
1.0567 |
6.2382 |
1.6290 |
5.3695 |
5.6092 |
1.6221 |
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Maximum atom distance is 6.7531Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
122.286 |
|
C1 |
C2 |
O6 |
122.286 |
|
C2 |
O5 |
C7 |
117.086 |
|
C2 |
O6 |
C8 |
117.086 |
|
O5 |
C2 |
O6 |
115.428 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
120.071 |
|
C2 |
C1 |
H4 |
120.071 |
|
H3 |
C1 |
H4 |
119.858 |
|
O5 |
C7 |
H9 |
115.829 |
|
O5 |
C7 |
H11 |
117.563 |
|
O5 |
C7 |
H12 |
117.563 |
|
O6 |
C8 |
H10 |
115.829 |
|
O6 |
C8 |
H13 |
117.563 |
|
O6 |
C8 |
H14 |
117.563 |
|
H9 |
C7 |
H11 |
101.405 |
|
H9 |
C7 |
H12 |
101.405 |
|
H10 |
C8 |
H13 |
101.405 |
|
H10 |
C8 |
H14 |
101.405 |
|
H11 |
C7 |
H12 |
100.258 |
|
H13 |
C8 |
H14 |
100.258 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.