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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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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
MP2/CEP-121G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
1.4162 |
|
1.4162 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.0560 |
|
0.0560 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9242 |
1.9755 |
|
1.9755 |
0.0000 |
0.9242 |
H4 |
0.0000 |
-0.9242 |
1.9755 |
|
1.9755 |
0.0000 |
-0.9242 |
O5 |
0.0000 |
1.0879 |
-0.7681 |
|
-0.7681 |
0.0000 |
1.0879 |
O6 |
0.0000 |
-1.0879 |
-0.7681 |
|
-0.7681 |
0.0000 |
-1.0879 |
C7 |
0.0000 |
2.3628 |
-0.1060 |
|
-0.1060 |
0.0000 |
2.3628 |
C8 |
0.0000 |
-2.3628 |
-0.1060 |
|
-0.1060 |
0.0000 |
-2.3628 |
H9 |
0.0000 |
3.0986 |
-0.9102 |
|
-0.9102 |
0.0000 |
3.0986 |
H10 |
0.0000 |
-3.0986 |
-0.9102 |
|
-0.9102 |
0.0000 |
-3.0986 |
H11 |
-0.8978 |
2.4785 |
0.5116 |
|
0.5116 |
-0.8978 |
2.4785 |
H12 |
0.8978 |
2.4785 |
0.5116 |
|
0.5116 |
0.8978 |
2.4785 |
H13 |
0.8978 |
-2.4785 |
0.5116 |
|
0.5116 |
0.8978 |
-2.4785 |
H14 |
-0.8978 |
-2.4785 |
0.5116 |
|
0.5116 |
-0.8978 |
-2.4785 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3602 |
1.0803 |
1.0803 |
2.4402 |
2.4402 |
2.8107 |
2.8107 |
3.8747 |
3.8747 |
2.7870 |
2.7870 |
2.7870 |
2.7870 |
C2 |
1.3602 |
| 2.1304 |
2.1304 |
1.3648 |
1.3648 |
2.3684 |
2.3684 |
3.2457 |
3.2457 |
2.6752 |
2.6752 |
2.6752 |
2.6752 |
H3 |
1.0803 |
2.1304 |
| 1.8484 |
2.7485 |
3.4024 |
2.5303 |
3.8907 |
3.6132 |
4.9507 |
2.3162 |
2.3162 |
3.8115 |
3.8115 |
H4 |
1.0803 |
2.1304 |
1.8484 |
| 3.4024 |
2.7485 |
3.8907 |
2.5303 |
4.9507 |
3.6132 |
3.8115 |
3.8115 |
2.3162 |
2.3162 |
O5 |
2.4402 |
1.3648 |
2.7485 |
3.4024 |
| 2.1757 |
1.4366 |
3.5136 |
2.0157 |
4.1889 |
2.0923 |
2.0923 |
3.8939 |
3.8939 |
O6 |
2.4402 |
1.3648 |
3.4024 |
2.7485 |
2.1757 |
| 3.5136 |
1.4366 |
4.1889 |
2.0157 |
3.8939 |
3.8939 |
2.0923 |
2.0923 |
C7 |
2.8107 |
2.3684 |
2.5303 |
3.8907 |
1.4366 |
3.5136 |
| 4.7257 |
1.0899 |
5.5203 |
1.0959 |
1.0959 |
4.9625 |
4.9625 |
C8 |
2.8107 |
2.3684 |
3.8907 |
2.5303 |
3.5136 |
1.4366 |
4.7257 |
| 5.5203 |
1.0899 |
4.9625 |
4.9625 |
1.0959 |
1.0959 |
H9 |
3.8747 |
3.2457 |
3.6132 |
4.9507 |
2.0157 |
4.1889 |
1.0899 |
5.5203 |
| 6.1972 |
1.7922 |
1.7922 |
5.8251 |
5.8251 |
H10 |
3.8747 |
3.2457 |
4.9507 |
3.6132 |
4.1889 |
2.0157 |
5.5203 |
1.0899 |
6.1972 |
| 5.8251 |
5.8251 |
1.7922 |
1.7922 |
H11 |
2.7870 |
2.6752 |
2.3162 |
3.8115 |
2.0923 |
3.8939 |
1.0959 |
4.9625 |
1.7922 |
5.8251 |
| 1.7956 |
5.2722 |
4.9570 |
H12 |
2.7870 |
2.6752 |
2.3162 |
3.8115 |
2.0923 |
3.8939 |
1.0959 |
4.9625 |
1.7922 |
5.8251 |
1.7956 |
| 4.9570 |
5.2722 |
H13 |
2.7870 |
2.6752 |
3.8115 |
2.3162 |
3.8939 |
2.0923 |
4.9625 |
1.0959 |
5.8251 |
1.7922 |
5.2722 |
4.9570 |
| 1.7956 |
H14 |
2.7870 |
2.6752 |
3.8115 |
2.3162 |
3.8939 |
2.0923 |
4.9625 |
1.0959 |
5.8251 |
1.7922 |
4.9570 |
5.2722 |
1.7956 |
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Maximum atom distance is 6.1972Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O5 |
127.147 |
|
C1 |
C2 |
O6 |
127.147 |
C2 |
O5 |
C7 |
115.409 |
|
C2 |
O6 |
C8 |
115.409 |
O5 |
C2 |
O6 |
105.706 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H3 |
121.181 |
|
C2 |
C1 |
H4 |
121.181 |
H3 |
C1 |
H4 |
117.638 |
|
O5 |
C7 |
H9 |
105.013 |
O5 |
C7 |
H11 |
110.697 |
|
O5 |
C7 |
H12 |
110.697 |
O6 |
C8 |
H10 |
105.013 |
|
O6 |
C8 |
H13 |
110.697 |
O6 |
C8 |
H14 |
110.697 |
|
H9 |
C7 |
H11 |
110.156 |
H9 |
C7 |
H12 |
110.156 |
|
H10 |
C8 |
H13 |
110.156 |
H10 |
C8 |
H14 |
110.156 |
|
H11 |
C7 |
H12 |
110.022 |
H13 |
C8 |
H14 |
110.022 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.