|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3LYP/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 |
1.4403 |
|
1.4403 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0773 |
|
0.0773 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9243 |
2.0040 |
|
2.0040 |
0.0000 |
0.9243 |
| H4 |
0.0000 |
-0.9243 |
2.0040 |
|
2.0040 |
0.0000 |
-0.9243 |
| O5 |
0.0000 |
1.1133 |
-0.7571 |
|
-0.7571 |
0.0000 |
1.1133 |
| O6 |
0.0000 |
-1.1133 |
-0.7571 |
|
-0.7571 |
0.0000 |
-1.1133 |
| C7 |
0.0000 |
2.4354 |
-0.1283 |
|
-0.1283 |
0.0000 |
2.4354 |
| C8 |
0.0000 |
-2.4354 |
-0.1283 |
|
-0.1283 |
0.0000 |
-2.4354 |
| H9 |
0.0000 |
3.1441 |
-0.9580 |
|
-0.9580 |
0.0000 |
3.1441 |
| H10 |
0.0000 |
-3.1441 |
-0.9580 |
|
-0.9580 |
0.0000 |
-3.1441 |
| H11 |
-0.8993 |
2.5753 |
0.4873 |
|
0.4873 |
-0.8993 |
2.5753 |
| H12 |
0.8993 |
2.5753 |
0.4873 |
|
0.4873 |
0.8993 |
2.5753 |
| H13 |
0.8993 |
-2.5753 |
0.4873 |
|
0.4873 |
0.8993 |
-2.5753 |
| H14 |
-0.8993 |
-2.5753 |
0.4873 |
|
0.4873 |
-0.8993 |
-2.5753 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3630 |
1.0826 |
1.0826 |
2.4633 |
2.4633 |
2.8969 |
2.8969 |
3.9544 |
3.9544 |
2.8895 |
2.8895 |
2.8895 |
2.8895 |
| C2 |
1.3630 |
| 2.1369 |
2.1369 |
1.3912 |
1.3912 |
2.4441 |
2.4441 |
3.3102 |
3.3102 |
2.7585 |
2.7585 |
2.7585 |
2.7585 |
| H3 |
1.0826 |
2.1369 |
| 1.8486 |
2.7675 |
3.4315 |
2.6134 |
3.9793 |
3.7015 |
5.0325 |
2.4155 |
2.4155 |
3.9187 |
3.9187 |
| H4 |
1.0826 |
2.1369 |
1.8486 |
| 3.4315 |
2.7675 |
3.9793 |
2.6134 |
5.0325 |
3.7015 |
3.9187 |
3.9187 |
2.4155 |
2.4155 |
| O5 |
2.4633 |
1.3912 |
2.7675 |
3.4315 |
| 2.2266 |
1.4641 |
3.6040 |
2.0408 |
4.2622 |
2.1201 |
2.1201 |
3.9954 |
3.9954 |
| O6 |
2.4633 |
1.3912 |
3.4315 |
2.7675 |
2.2266 |
| 3.6040 |
1.4641 |
4.2622 |
2.0408 |
3.9954 |
3.9954 |
2.1201 |
2.1201 |
| C7 |
2.8969 |
2.4441 |
2.6134 |
3.9793 |
1.4641 |
3.6040 |
| 4.8709 |
1.0912 |
5.6409 |
1.0987 |
1.0987 |
5.1279 |
5.1279 |
| C8 |
2.8969 |
2.4441 |
3.9793 |
2.6134 |
3.6040 |
1.4641 |
4.8709 |
| 5.6409 |
1.0912 |
5.1279 |
5.1279 |
1.0987 |
1.0987 |
| H9 |
3.9544 |
3.3102 |
3.7015 |
5.0325 |
2.0408 |
4.2622 |
1.0912 |
5.6409 |
| 6.2883 |
1.7948 |
1.7948 |
5.9674 |
5.9674 |
| H10 |
3.9544 |
3.3102 |
5.0325 |
3.7015 |
4.2622 |
2.0408 |
5.6409 |
1.0912 |
6.2883 |
| 5.9674 |
5.9674 |
1.7948 |
1.7948 |
| H11 |
2.8895 |
2.7585 |
2.4155 |
3.9187 |
2.1201 |
3.9954 |
1.0987 |
5.1279 |
1.7948 |
5.9674 |
| 1.7986 |
5.4556 |
5.1507 |
| H12 |
2.8895 |
2.7585 |
2.4155 |
3.9187 |
2.1201 |
3.9954 |
1.0987 |
5.1279 |
1.7948 |
5.9674 |
1.7986 |
| 5.1507 |
5.4556 |
| H13 |
2.8895 |
2.7585 |
3.9187 |
2.4155 |
3.9954 |
2.1201 |
5.1279 |
1.0987 |
5.9674 |
1.7948 |
5.4556 |
5.1507 |
| 1.7986 |
| H14 |
2.8895 |
2.7585 |
3.9187 |
2.4155 |
3.9954 |
2.1201 |
5.1279 |
1.0987 |
5.9674 |
1.7948 |
5.1507 |
5.4556 |
1.7986 |
|
Maximum atom distance is 6.2883Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.849 |
|
C1 |
C2 |
O6 |
126.849 |
|
C2 |
O5 |
C7 |
117.716 |
|
C2 |
O6 |
C8 |
117.716 |
|
O5 |
C2 |
O6 |
106.302 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.375 |
|
C2 |
C1 |
H4 |
121.375 |
|
H3 |
C1 |
H4 |
117.249 |
|
O5 |
C7 |
H9 |
105.066 |
|
O5 |
C7 |
H11 |
110.830 |
|
O5 |
C7 |
H12 |
110.830 |
|
O6 |
C8 |
H10 |
105.066 |
|
O6 |
C8 |
H13 |
110.830 |
|
O6 |
C8 |
H14 |
110.830 |
|
H9 |
C7 |
H11 |
110.079 |
|
H9 |
C7 |
H12 |
110.079 |
|
H10 |
C8 |
H13 |
110.079 |
|
H10 |
C8 |
H14 |
110.079 |
|
H11 |
C7 |
H12 |
109.867 |
|
H13 |
C8 |
H14 |
109.867 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.