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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
B3PW91/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4180 |
|
1.4180 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0744 |
|
0.0744 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9230 |
1.9788 |
|
1.9788 |
0.0000 |
0.9230 |
| H4 |
0.0000 |
-0.9230 |
1.9788 |
|
1.9788 |
0.0000 |
-0.9230 |
| O5 |
0.0000 |
1.0780 |
-0.7352 |
|
-0.7352 |
0.0000 |
1.0780 |
| O6 |
0.0000 |
-1.0780 |
-0.7352 |
|
-0.7352 |
0.0000 |
-1.0780 |
| C7 |
0.0000 |
2.3457 |
-0.1122 |
|
-0.1122 |
0.0000 |
2.3457 |
| C8 |
0.0000 |
-2.3457 |
-0.1122 |
|
-0.1122 |
0.0000 |
-2.3457 |
| H9 |
0.0000 |
3.0792 |
-0.9196 |
|
-0.9196 |
0.0000 |
3.0792 |
| H10 |
0.0000 |
-3.0792 |
-0.9196 |
|
-0.9196 |
0.0000 |
-3.0792 |
| H11 |
-0.8935 |
2.4852 |
0.5091 |
|
0.5091 |
-0.8935 |
2.4852 |
| H12 |
0.8935 |
2.4852 |
0.5091 |
|
0.5091 |
0.8935 |
2.4852 |
| H13 |
0.8935 |
-2.4852 |
0.5091 |
|
0.5091 |
0.8935 |
-2.4852 |
| H14 |
-0.8935 |
-2.4852 |
0.5091 |
|
0.5091 |
-0.8935 |
-2.4852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3436 |
1.0800 |
1.0800 |
2.4080 |
2.4080 |
2.8007 |
2.8007 |
3.8659 |
3.8659 |
2.7929 |
2.7929 |
2.7929 |
2.7929 |
| C2 |
1.3436 |
| 2.1163 |
2.1163 |
1.3482 |
1.3482 |
2.3531 |
2.3531 |
3.2356 |
3.2356 |
2.6764 |
2.6764 |
2.6764 |
2.6764 |
| H3 |
1.0800 |
2.1163 |
| 1.8460 |
2.7184 |
3.3719 |
2.5292 |
3.8804 |
3.6125 |
4.9415 |
2.3235 |
2.3235 |
3.8176 |
3.8176 |
| H4 |
1.0800 |
2.1163 |
1.8460 |
| 3.3719 |
2.7184 |
3.8804 |
2.5292 |
4.9415 |
3.6125 |
3.8176 |
3.8176 |
2.3235 |
2.3235 |
| O5 |
2.4080 |
1.3482 |
2.7184 |
3.3719 |
| 2.1561 |
1.4125 |
3.4800 |
2.0096 |
4.1613 |
2.0800 |
2.0800 |
3.8785 |
3.8785 |
| O6 |
2.4080 |
1.3482 |
3.3719 |
2.7184 |
2.1561 |
| 3.4800 |
1.4125 |
4.1613 |
2.0096 |
3.8785 |
3.8785 |
2.0800 |
2.0800 |
| C7 |
2.8007 |
2.3531 |
2.5292 |
3.8804 |
1.4125 |
3.4800 |
| 4.6915 |
1.0907 |
5.4846 |
1.0972 |
1.0972 |
4.9520 |
4.9520 |
| C8 |
2.8007 |
2.3531 |
3.8804 |
2.5292 |
3.4800 |
1.4125 |
4.6915 |
| 5.4846 |
1.0907 |
4.9520 |
4.9520 |
1.0972 |
1.0972 |
| H9 |
3.8659 |
3.2356 |
3.6125 |
4.9415 |
2.0096 |
4.1613 |
1.0907 |
5.4846 |
| 6.1583 |
1.7867 |
1.7867 |
5.8139 |
5.8139 |
| H10 |
3.8659 |
3.2356 |
4.9415 |
3.6125 |
4.1613 |
2.0096 |
5.4846 |
1.0907 |
6.1583 |
| 5.8139 |
5.8139 |
1.7867 |
1.7867 |
| H11 |
2.7929 |
2.6764 |
2.3235 |
3.8176 |
2.0800 |
3.8785 |
1.0972 |
4.9520 |
1.7867 |
5.8139 |
| 1.7869 |
5.2818 |
4.9703 |
| H12 |
2.7929 |
2.6764 |
2.3235 |
3.8176 |
2.0800 |
3.8785 |
1.0972 |
4.9520 |
1.7867 |
5.8139 |
1.7869 |
| 4.9703 |
5.2818 |
| H13 |
2.7929 |
2.6764 |
3.8176 |
2.3235 |
3.8785 |
2.0800 |
4.9520 |
1.0972 |
5.8139 |
1.7867 |
5.2818 |
4.9703 |
| 1.7869 |
| H14 |
2.7929 |
2.6764 |
3.8176 |
2.3235 |
3.8785 |
2.0800 |
4.9520 |
1.0972 |
5.8139 |
1.7867 |
4.9703 |
5.2818 |
1.7869 |
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Maximum atom distance is 6.1583Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.905 |
|
C1 |
C2 |
O6 |
126.905 |
|
C2 |
O5 |
C7 |
116.927 |
|
C2 |
O6 |
C8 |
116.927 |
|
O5 |
C2 |
O6 |
106.190 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.284 |
|
C2 |
C1 |
H4 |
121.284 |
|
H3 |
C1 |
H4 |
117.432 |
|
O5 |
C7 |
H9 |
106.085 |
|
O5 |
C7 |
H11 |
111.334 |
|
O5 |
C7 |
H12 |
111.334 |
|
O6 |
C8 |
H10 |
106.085 |
|
O6 |
C8 |
H13 |
111.334 |
|
O6 |
C8 |
H14 |
111.334 |
|
H9 |
C7 |
H11 |
109.494 |
|
H9 |
C7 |
H12 |
109.494 |
|
H10 |
C8 |
H13 |
109.494 |
|
H10 |
C8 |
H14 |
109.494 |
|
H11 |
C7 |
H12 |
109.045 |
|
H13 |
C8 |
H14 |
109.045 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.