|
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
M06-2X/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 |
1.4075 |
|
1.4075 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.0669 |
|
0.0669 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9227 |
1.9672 |
|
1.9672 |
0.0000 |
0.9227 |
H4 |
0.0000 |
-0.9227 |
1.9672 |
|
1.9672 |
0.0000 |
-0.9227 |
O5 |
0.0000 |
1.0791 |
-0.7380 |
|
-0.7380 |
0.0000 |
1.0791 |
O6 |
0.0000 |
-1.0791 |
-0.7380 |
|
-0.7380 |
0.0000 |
-1.0791 |
C7 |
0.0000 |
2.3387 |
-0.1035 |
|
-0.1035 |
0.0000 |
2.3387 |
C8 |
0.0000 |
-2.3387 |
-0.1035 |
|
-0.1035 |
0.0000 |
-2.3387 |
H9 |
0.0000 |
3.0796 |
-0.9025 |
|
-0.9025 |
0.0000 |
3.0796 |
H10 |
0.0000 |
-3.0796 |
-0.9025 |
|
-0.9025 |
0.0000 |
-3.0796 |
H11 |
-0.8938 |
2.4641 |
0.5188 |
|
0.5188 |
-0.8938 |
2.4641 |
H12 |
0.8938 |
2.4641 |
0.5188 |
|
0.5188 |
0.8938 |
2.4641 |
H13 |
0.8938 |
-2.4641 |
0.5188 |
|
0.5188 |
0.8938 |
-2.4641 |
H14 |
-0.8938 |
-2.4641 |
0.5188 |
|
0.5188 |
-0.8938 |
-2.4641 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3406 |
1.0791 |
1.0791 |
2.4016 |
2.4016 |
2.7844 |
2.7844 |
3.8497 |
3.8497 |
2.7678 |
2.7678 |
2.7678 |
2.7678 |
C2 |
1.3406 |
| 2.1125 |
2.1125 |
1.3462 |
1.3462 |
2.3449 |
2.3449 |
3.2286 |
3.2286 |
2.6599 |
2.6599 |
2.6599 |
2.6599 |
H3 |
1.0791 |
2.1125 |
| 1.8453 |
2.7097 |
3.3653 |
2.5086 |
3.8632 |
3.5900 |
4.9248 |
2.2962 |
2.2962 |
3.7904 |
3.7904 |
H4 |
1.0791 |
2.1125 |
1.8453 |
| 3.3653 |
2.7097 |
3.8632 |
2.5086 |
4.9248 |
3.5900 |
3.7904 |
3.7904 |
2.2962 |
2.2962 |
O5 |
2.4016 |
1.3462 |
2.7097 |
3.3653 |
| 2.1582 |
1.4103 |
3.4762 |
2.0073 |
4.1620 |
2.0728 |
2.0728 |
3.8643 |
3.8643 |
O6 |
2.4016 |
1.3462 |
3.3653 |
2.7097 |
2.1582 |
| 3.4762 |
1.4103 |
4.1620 |
2.0073 |
3.8643 |
3.8643 |
2.0728 |
2.0728 |
C7 |
2.7844 |
2.3449 |
2.5086 |
3.8632 |
1.4103 |
3.4762 |
| 4.6774 |
1.0897 |
5.4769 |
1.0963 |
1.0963 |
4.9247 |
4.9247 |
C8 |
2.7844 |
2.3449 |
3.8632 |
2.5086 |
3.4762 |
1.4103 |
4.6774 |
| 5.4769 |
1.0897 |
4.9247 |
4.9247 |
1.0963 |
1.0963 |
H9 |
3.8497 |
3.2286 |
3.5900 |
4.9248 |
2.0073 |
4.1620 |
1.0897 |
5.4769 |
| 6.1593 |
1.7883 |
1.7883 |
5.7924 |
5.7924 |
H10 |
3.8497 |
3.2286 |
4.9248 |
3.5900 |
4.1620 |
2.0073 |
5.4769 |
1.0897 |
6.1593 |
| 5.7924 |
5.7924 |
1.7883 |
1.7883 |
H11 |
2.7678 |
2.6599 |
2.2962 |
3.7904 |
2.0728 |
3.8643 |
1.0963 |
4.9247 |
1.7883 |
5.7924 |
| 1.7875 |
5.2424 |
4.9282 |
H12 |
2.7678 |
2.6599 |
2.2962 |
3.7904 |
2.0728 |
3.8643 |
1.0963 |
4.9247 |
1.7883 |
5.7924 |
1.7875 |
| 4.9282 |
5.2424 |
H13 |
2.7678 |
2.6599 |
3.7904 |
2.2962 |
3.8643 |
2.0728 |
4.9247 |
1.0963 |
5.7924 |
1.7883 |
5.2424 |
4.9282 |
| 1.7875 |
H14 |
2.7678 |
2.6599 |
3.7904 |
2.2962 |
3.8643 |
2.0728 |
4.9247 |
1.0963 |
5.7924 |
1.7883 |
4.9282 |
5.2424 |
1.7875 |
|
Maximum atom distance is 6.1593Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O5 |
126.718 |
|
C1 |
C2 |
O6 |
126.718 |
C2 |
O5 |
C7 |
116.547 |
|
C2 |
O6 |
C8 |
116.547 |
O5 |
C2 |
O6 |
106.564 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H3 |
121.240 |
|
C2 |
C1 |
H4 |
121.240 |
H3 |
C1 |
H4 |
117.519 |
|
O5 |
C7 |
H9 |
106.107 |
O5 |
C7 |
H11 |
110.950 |
|
O5 |
C7 |
H12 |
110.950 |
O6 |
C8 |
H10 |
106.107 |
|
O6 |
C8 |
H13 |
110.950 |
O6 |
C8 |
H14 |
110.950 |
|
H9 |
C7 |
H11 |
109.783 |
H9 |
C7 |
H12 |
109.783 |
|
H10 |
C8 |
H13 |
109.783 |
H10 |
C8 |
H14 |
109.783 |
|
H11 |
C7 |
H12 |
109.225 |
H13 |
C8 |
H14 |
109.225 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.