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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
mPW1PW91/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4165 |
|
1.4165 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0708 |
|
0.0708 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9269 |
1.9762 |
|
1.9762 |
0.0000 |
0.9269 |
| H4 |
0.0000 |
-0.9269 |
1.9762 |
|
1.9762 |
0.0000 |
-0.9269 |
| O5 |
0.0000 |
1.0766 |
-0.7349 |
|
-0.7349 |
0.0000 |
1.0766 |
| O6 |
0.0000 |
-1.0766 |
-0.7349 |
|
-0.7349 |
0.0000 |
-1.0766 |
| C7 |
0.0000 |
2.3442 |
-0.1099 |
|
-0.1099 |
0.0000 |
2.3442 |
| C8 |
0.0000 |
-2.3442 |
-0.1099 |
|
-0.1099 |
0.0000 |
-2.3442 |
| H9 |
0.0000 |
3.0775 |
-0.9200 |
|
-0.9200 |
0.0000 |
3.0775 |
| H10 |
0.0000 |
-3.0775 |
-0.9200 |
|
-0.9200 |
0.0000 |
-3.0775 |
| H11 |
-0.8978 |
2.4783 |
0.5100 |
|
0.5100 |
-0.8978 |
2.4783 |
| H12 |
0.8978 |
2.4783 |
0.5100 |
|
0.5100 |
0.8978 |
2.4783 |
| H13 |
0.8978 |
-2.4783 |
0.5100 |
|
0.5100 |
0.8978 |
-2.4783 |
| H14 |
-0.8978 |
-2.4783 |
0.5100 |
|
0.5100 |
-0.8978 |
-2.4783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3457 |
1.0827 |
1.0827 |
2.4057 |
2.4057 |
2.7973 |
2.7973 |
3.8639 |
3.8639 |
2.7874 |
2.7874 |
2.7874 |
2.7874 |
| C2 |
1.3457 |
| 2.1188 |
2.1188 |
1.3447 |
1.3447 |
2.3512 |
2.3512 |
3.2331 |
3.2331 |
2.6723 |
2.6723 |
2.6723 |
2.6723 |
| H3 |
1.0827 |
2.1188 |
| 1.8537 |
2.7152 |
3.3710 |
2.5220 |
3.8796 |
3.6074 |
4.9419 |
2.3157 |
2.3157 |
3.8145 |
3.8145 |
| H4 |
1.0827 |
2.1188 |
1.8537 |
| 3.3710 |
2.7152 |
3.8796 |
2.5220 |
4.9419 |
3.6074 |
3.8145 |
3.8145 |
2.3157 |
2.3157 |
| O5 |
2.4057 |
1.3447 |
2.7152 |
3.3710 |
| 2.1532 |
1.4134 |
3.4775 |
2.0095 |
4.1582 |
2.0786 |
2.0786 |
3.8721 |
3.8721 |
| O6 |
2.4057 |
1.3447 |
3.3710 |
2.7152 |
2.1532 |
| 3.4775 |
1.4134 |
4.1582 |
2.0095 |
3.8721 |
3.8721 |
2.0786 |
2.0786 |
| C7 |
2.7973 |
2.3512 |
2.5220 |
3.8796 |
1.4134 |
3.4775 |
| 4.6885 |
1.0927 |
5.4820 |
1.0992 |
1.0992 |
4.9444 |
4.9444 |
| C8 |
2.7973 |
2.3512 |
3.8796 |
2.5220 |
3.4775 |
1.4134 |
4.6885 |
| 5.4820 |
1.0927 |
4.9444 |
4.9444 |
1.0992 |
1.0992 |
| H9 |
3.8639 |
3.2331 |
3.6074 |
4.9419 |
2.0095 |
4.1582 |
1.0927 |
5.4820 |
| 6.1550 |
1.7917 |
1.7917 |
5.8067 |
5.8067 |
| H10 |
3.8639 |
3.2331 |
4.9419 |
3.6074 |
4.1582 |
2.0095 |
5.4820 |
1.0927 |
6.1550 |
| 5.8067 |
5.8067 |
1.7917 |
1.7917 |
| H11 |
2.7874 |
2.6723 |
2.3157 |
3.8145 |
2.0786 |
3.8721 |
1.0992 |
4.9444 |
1.7917 |
5.8067 |
| 1.7956 |
5.2718 |
4.9566 |
| H12 |
2.7874 |
2.6723 |
2.3157 |
3.8145 |
2.0786 |
3.8721 |
1.0992 |
4.9444 |
1.7917 |
5.8067 |
1.7956 |
| 4.9566 |
5.2718 |
| H13 |
2.7874 |
2.6723 |
3.8145 |
2.3157 |
3.8721 |
2.0786 |
4.9444 |
1.0992 |
5.8067 |
1.7917 |
5.2718 |
4.9566 |
| 1.7956 |
| H14 |
2.7874 |
2.6723 |
3.8145 |
2.3157 |
3.8721 |
2.0786 |
4.9444 |
1.0992 |
5.8067 |
1.7917 |
4.9566 |
5.2718 |
1.7956 |
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Maximum atom distance is 6.1550Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.810 |
|
C1 |
C2 |
O6 |
126.810 |
|
C2 |
O5 |
C7 |
116.945 |
|
C2 |
O6 |
C8 |
116.945 |
|
O5 |
C2 |
O6 |
106.380 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.127 |
|
C2 |
C1 |
H4 |
121.127 |
|
H3 |
C1 |
H4 |
117.747 |
|
O5 |
C7 |
H9 |
105.905 |
|
O5 |
C7 |
H11 |
111.024 |
|
O5 |
C7 |
H12 |
111.024 |
|
O6 |
C8 |
H10 |
105.905 |
|
O6 |
C8 |
H13 |
111.024 |
|
O6 |
C8 |
H14 |
111.024 |
|
H9 |
C7 |
H11 |
109.649 |
|
H9 |
C7 |
H12 |
109.649 |
|
H10 |
C8 |
H13 |
109.649 |
|
H10 |
C8 |
H14 |
109.649 |
|
H11 |
C7 |
H12 |
109.525 |
|
H13 |
C8 |
H14 |
109.525 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.