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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
BLYP/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4340 |
|
1.4340 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0838 |
|
0.0838 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9264 |
1.9982 |
|
1.9982 |
0.0000 |
0.9264 |
| H4 |
0.0000 |
-0.9264 |
1.9982 |
|
1.9982 |
0.0000 |
-0.9264 |
| O5 |
0.0000 |
1.0862 |
-0.7421 |
|
-0.7421 |
0.0000 |
1.0862 |
| O6 |
0.0000 |
-1.0862 |
-0.7421 |
|
-0.7421 |
0.0000 |
-1.0862 |
| C7 |
0.0000 |
2.3738 |
-0.1161 |
|
-0.1161 |
0.0000 |
2.3738 |
| C8 |
0.0000 |
-2.3738 |
-0.1161 |
|
-0.1161 |
0.0000 |
-2.3738 |
| H9 |
0.0000 |
3.1042 |
-0.9356 |
|
-0.9356 |
0.0000 |
3.1042 |
| H10 |
0.0000 |
-3.1042 |
-0.9356 |
|
-0.9356 |
0.0000 |
-3.1042 |
| H11 |
-0.8991 |
2.5166 |
0.5089 |
|
0.5089 |
-0.8991 |
2.5166 |
| H12 |
0.8991 |
2.5166 |
0.5089 |
|
0.5089 |
0.8991 |
2.5166 |
| H13 |
0.8991 |
-2.5166 |
0.5089 |
|
0.5089 |
0.8991 |
-2.5166 |
| H14 |
-0.8991 |
-2.5166 |
0.5089 |
|
0.5089 |
-0.8991 |
-2.5166 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3502 |
1.0847 |
1.0847 |
2.4322 |
2.4322 |
2.8351 |
2.8351 |
3.9052 |
3.9052 |
2.8280 |
2.8280 |
2.8280 |
2.8280 |
| C2 |
1.3502 |
| 2.1267 |
2.1267 |
1.3646 |
1.3646 |
2.3822 |
2.3822 |
3.2673 |
3.2673 |
2.7060 |
2.7060 |
2.7060 |
2.7060 |
| H3 |
1.0847 |
2.1267 |
| 1.8529 |
2.7450 |
3.4000 |
2.5622 |
3.9194 |
3.6537 |
4.9853 |
2.3569 |
2.3569 |
3.8576 |
3.8576 |
| H4 |
1.0847 |
2.1267 |
1.8529 |
| 3.4000 |
2.7450 |
3.9194 |
2.5622 |
4.9853 |
3.6537 |
3.8576 |
3.8576 |
2.3569 |
2.3569 |
| O5 |
2.4322 |
1.3646 |
2.7450 |
3.4000 |
| 2.1724 |
1.4317 |
3.5162 |
2.0272 |
4.1949 |
2.1022 |
2.1022 |
3.9183 |
3.9183 |
| O6 |
2.4322 |
1.3646 |
3.4000 |
2.7450 |
2.1724 |
| 3.5162 |
1.4317 |
4.1949 |
2.0272 |
3.9183 |
3.9183 |
2.1022 |
2.1022 |
| C7 |
2.8351 |
2.3822 |
2.5622 |
3.9194 |
1.4317 |
3.5162 |
| 4.7475 |
1.0978 |
5.5389 |
1.1043 |
1.1043 |
5.0114 |
5.0114 |
| C8 |
2.8351 |
2.3822 |
3.9194 |
2.5622 |
3.5162 |
1.4317 |
4.7475 |
| 5.5389 |
1.0978 |
5.0114 |
5.0114 |
1.1043 |
1.1043 |
| H9 |
3.9052 |
3.2673 |
3.6537 |
4.9853 |
2.0272 |
4.1949 |
1.0978 |
5.5389 |
| 6.2084 |
1.8000 |
1.8000 |
5.8726 |
5.8726 |
| H10 |
3.9052 |
3.2673 |
4.9853 |
3.6537 |
4.1949 |
2.0272 |
5.5389 |
1.0978 |
6.2084 |
| 5.8726 |
5.8726 |
1.8000 |
1.8000 |
| H11 |
2.8280 |
2.7060 |
2.3569 |
3.8576 |
2.1022 |
3.9183 |
1.1043 |
5.0114 |
1.8000 |
5.8726 |
| 1.7982 |
5.3447 |
5.0332 |
| H12 |
2.8280 |
2.7060 |
2.3569 |
3.8576 |
2.1022 |
3.9183 |
1.1043 |
5.0114 |
1.8000 |
5.8726 |
1.7982 |
| 5.0332 |
5.3447 |
| H13 |
2.8280 |
2.7060 |
3.8576 |
2.3569 |
3.9183 |
2.1022 |
5.0114 |
1.1043 |
5.8726 |
1.8000 |
5.3447 |
5.0332 |
| 1.7982 |
| H14 |
2.8280 |
2.7060 |
3.8576 |
2.3569 |
3.9183 |
2.1022 |
5.0114 |
1.1043 |
5.8726 |
1.8000 |
5.0332 |
5.3447 |
1.7982 |
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Maximum atom distance is 6.2084Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
127.249 |
|
C1 |
C2 |
O6 |
127.249 |
|
C2 |
O5 |
C7 |
116.821 |
|
C2 |
O6 |
C8 |
116.821 |
|
O5 |
C2 |
O6 |
105.502 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.341 |
|
C2 |
C1 |
H4 |
121.341 |
|
H3 |
C1 |
H4 |
117.319 |
|
O5 |
C7 |
H9 |
105.781 |
|
O5 |
C7 |
H11 |
111.332 |
|
O5 |
C7 |
H12 |
111.332 |
|
O6 |
C8 |
H10 |
105.781 |
|
O6 |
C8 |
H13 |
111.332 |
|
O6 |
C8 |
H14 |
111.332 |
|
H9 |
C7 |
H11 |
109.660 |
|
H9 |
C7 |
H12 |
109.660 |
|
H10 |
C8 |
H13 |
109.660 |
|
H10 |
C8 |
H14 |
109.660 |
|
H11 |
C7 |
H12 |
109.023 |
|
H13 |
C8 |
H14 |
109.023 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.