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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/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4311 |
|
0.0000 |
1.4311 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.1015 |
|
0.0000 |
0.1015 |
0.0000 |
| H3 |
0.0000 |
0.9095 |
1.9904 |
|
0.9095 |
1.9904 |
0.0000 |
| H4 |
0.0000 |
-0.9095 |
1.9904 |
|
-0.9095 |
1.9904 |
0.0000 |
| O5 |
0.0000 |
1.0891 |
-0.6991 |
|
1.0891 |
-0.6991 |
0.0000 |
| O6 |
0.0000 |
-1.0891 |
-0.6991 |
|
-1.0891 |
-0.6991 |
0.0000 |
| C7 |
0.0000 |
2.4099 |
-0.1496 |
|
2.4099 |
-0.1496 |
0.0000 |
| C8 |
0.0000 |
-2.4099 |
-0.1496 |
|
-2.4099 |
-0.1496 |
0.0000 |
| H9 |
0.0000 |
3.0711 |
-0.9976 |
|
3.0711 |
-0.9976 |
0.0000 |
| H10 |
0.0000 |
-3.0711 |
-0.9976 |
|
-3.0711 |
-0.9976 |
0.0000 |
| H11 |
-0.8849 |
2.5750 |
0.4498 |
|
2.5750 |
0.4498 |
-0.8849 |
| H12 |
0.8849 |
2.5750 |
0.4498 |
|
2.5750 |
0.4498 |
0.8849 |
| H13 |
0.8849 |
-2.5750 |
0.4498 |
|
-2.5750 |
0.4498 |
0.8849 |
| H14 |
-0.8849 |
-2.5750 |
0.4498 |
|
-2.5750 |
0.4498 |
-0.8849 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3296 |
1.0677 |
1.0677 |
2.3925 |
2.3925 |
2.8820 |
2.8820 |
3.9154 |
3.9154 |
2.8942 |
2.8942 |
2.8942 |
2.8942 |
| C2 |
1.3296 |
| 2.0964 |
2.0964 |
1.3517 |
1.3517 |
2.4229 |
2.4229 |
3.2618 |
3.2618 |
2.7450 |
2.7450 |
2.7450 |
2.7450 |
| H3 |
1.0677 |
2.0964 |
| 1.8190 |
2.6955 |
3.3508 |
2.6135 |
3.9494 |
3.6879 |
4.9773 |
2.4352 |
2.4352 |
3.9113 |
3.9113 |
| H4 |
1.0677 |
2.0964 |
1.8190 |
| 3.3508 |
2.6955 |
3.9494 |
2.6135 |
4.9773 |
3.6879 |
3.9113 |
3.9113 |
2.4352 |
2.4352 |
| O5 |
2.3925 |
1.3517 |
2.6955 |
3.3508 |
| 2.1781 |
1.4306 |
3.5419 |
2.0044 |
4.1708 |
2.0763 |
2.0763 |
3.9406 |
3.9406 |
| O6 |
2.3925 |
1.3517 |
3.3508 |
2.6955 |
2.1781 |
| 3.5419 |
1.4306 |
4.1708 |
2.0044 |
3.9406 |
3.9406 |
2.0763 |
2.0763 |
| C7 |
2.8820 |
2.4229 |
2.6135 |
3.9494 |
1.4306 |
3.5419 |
| 4.8198 |
1.0753 |
5.5462 |
1.0814 |
1.0814 |
5.0982 |
5.0982 |
| C8 |
2.8820 |
2.4229 |
3.9494 |
2.6135 |
3.5419 |
1.4306 |
4.8198 |
| 5.5462 |
1.0753 |
5.0982 |
5.0982 |
1.0814 |
1.0814 |
| H9 |
3.9154 |
3.2618 |
3.6879 |
4.9773 |
2.0044 |
4.1708 |
1.0753 |
5.5462 |
| 6.1421 |
1.7675 |
1.7675 |
5.8954 |
5.8954 |
| H10 |
3.9154 |
3.2618 |
4.9773 |
3.6879 |
4.1708 |
2.0044 |
5.5462 |
1.0753 |
6.1421 |
| 5.8954 |
5.8954 |
1.7675 |
1.7675 |
| H11 |
2.8942 |
2.7450 |
2.4352 |
3.9113 |
2.0763 |
3.9406 |
1.0814 |
5.0982 |
1.7675 |
5.8954 |
| 1.7697 |
5.4455 |
5.1500 |
| H12 |
2.8942 |
2.7450 |
2.4352 |
3.9113 |
2.0763 |
3.9406 |
1.0814 |
5.0982 |
1.7675 |
5.8954 |
1.7697 |
| 5.1500 |
5.4455 |
| H13 |
2.8942 |
2.7450 |
3.9113 |
2.4352 |
3.9406 |
2.0763 |
5.0982 |
1.0814 |
5.8954 |
1.7675 |
5.4455 |
5.1500 |
| 1.7697 |
| H14 |
2.8942 |
2.7450 |
3.9113 |
2.4352 |
3.9406 |
2.0763 |
5.0982 |
1.0814 |
5.8954 |
1.7675 |
5.1500 |
5.4455 |
1.7697 |
|
Maximum atom distance is 6.1421Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.321 |
|
C1 |
C2 |
O6 |
126.321 |
|
C2 |
O5 |
C7 |
121.089 |
|
C2 |
O6 |
C8 |
121.089 |
|
O5 |
C2 |
O6 |
107.359 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.587 |
|
C2 |
C1 |
H4 |
121.587 |
|
H3 |
C1 |
H4 |
116.825 |
|
O5 |
C7 |
H9 |
105.350 |
|
O5 |
C7 |
H11 |
110.722 |
|
O5 |
C7 |
H12 |
110.722 |
|
O6 |
C8 |
H10 |
105.350 |
|
O6 |
C8 |
H13 |
110.722 |
|
O6 |
C8 |
H14 |
110.722 |
|
H9 |
C7 |
H11 |
110.074 |
|
H9 |
C7 |
H12 |
110.074 |
|
H10 |
C8 |
H13 |
110.074 |
|
H10 |
C8 |
H14 |
110.074 |
|
H11 |
C7 |
H12 |
109.820 |
|
H13 |
C8 |
H14 |
109.820 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.