|
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
PBEPBE/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4212 |
|
1.4212 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0724 |
|
0.0724 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9280 |
1.9820 |
|
1.9820 |
0.0000 |
0.9280 |
| H4 |
0.0000 |
-0.9280 |
1.9820 |
|
1.9820 |
0.0000 |
-0.9280 |
| O5 |
0.0000 |
1.0831 |
-0.7435 |
|
-0.7435 |
0.0000 |
1.0831 |
| O6 |
0.0000 |
-1.0831 |
-0.7435 |
|
-0.7435 |
0.0000 |
-1.0831 |
| C7 |
0.0000 |
2.3566 |
-0.1062 |
|
-0.1062 |
0.0000 |
2.3566 |
| C8 |
0.0000 |
-2.3566 |
-0.1062 |
|
-0.1062 |
0.0000 |
-2.3566 |
| H9 |
0.0000 |
3.0957 |
-0.9142 |
|
-0.9142 |
0.0000 |
3.0957 |
| H10 |
0.0000 |
-3.0957 |
-0.9142 |
|
-0.9142 |
0.0000 |
-3.0957 |
| H11 |
-0.8981 |
2.4894 |
0.5183 |
|
0.5183 |
-0.8981 |
2.4894 |
| H12 |
0.8981 |
2.4894 |
0.5183 |
|
0.5183 |
0.8981 |
2.4894 |
| H13 |
0.8981 |
-2.4894 |
0.5183 |
|
0.5183 |
0.8981 |
-2.4894 |
| H14 |
-0.8981 |
-2.4894 |
0.5183 |
|
0.5183 |
-0.8981 |
-2.4894 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3488 |
1.0843 |
1.0843 |
2.4206 |
2.4206 |
2.8083 |
2.8083 |
3.8778 |
3.8778 |
2.7963 |
2.7963 |
2.7963 |
2.7963 |
| C2 |
1.3488 |
| 2.1232 |
2.1232 |
1.3560 |
1.3560 |
2.3634 |
2.3634 |
3.2491 |
3.2491 |
2.6838 |
2.6838 |
2.6838 |
2.6838 |
| H3 |
1.0843 |
2.1232 |
| 1.8560 |
2.7300 |
3.3872 |
2.5301 |
3.8922 |
3.6176 |
4.9576 |
2.3210 |
2.3210 |
3.8247 |
3.8247 |
| H4 |
1.0843 |
2.1232 |
1.8560 |
| 3.3872 |
2.7300 |
3.8922 |
2.5301 |
4.9576 |
3.6176 |
3.8247 |
3.8247 |
2.3210 |
2.3210 |
| O5 |
2.4206 |
1.3560 |
2.7300 |
3.3872 |
| 2.1662 |
1.4241 |
3.4983 |
2.0198 |
4.1822 |
2.0920 |
2.0920 |
3.8938 |
3.8938 |
| O6 |
2.4206 |
1.3560 |
3.3872 |
2.7300 |
2.1662 |
| 3.4983 |
1.4241 |
4.1822 |
2.0198 |
3.8938 |
3.8938 |
2.0920 |
2.0920 |
| C7 |
2.8083 |
2.3634 |
2.5301 |
3.8922 |
1.4241 |
3.4983 |
| 4.7132 |
1.0950 |
5.5118 |
1.1019 |
1.1019 |
4.9680 |
4.9680 |
| C8 |
2.8083 |
2.3634 |
3.8922 |
2.5301 |
3.4983 |
1.4241 |
4.7132 |
| 5.5118 |
1.0950 |
4.9680 |
4.9680 |
1.1019 |
1.1019 |
| H9 |
3.8778 |
3.2491 |
3.6176 |
4.9576 |
2.0198 |
4.1822 |
1.0950 |
5.5118 |
| 6.1913 |
1.7961 |
1.7961 |
5.8354 |
5.8354 |
| H10 |
3.8778 |
3.2491 |
4.9576 |
3.6176 |
4.1822 |
2.0198 |
5.5118 |
1.0950 |
6.1913 |
| 5.8354 |
5.8354 |
1.7961 |
1.7961 |
| H11 |
2.7963 |
2.6838 |
2.3210 |
3.8247 |
2.0920 |
3.8938 |
1.1019 |
4.9680 |
1.7961 |
5.8354 |
| 1.7962 |
5.2929 |
4.9789 |
| H12 |
2.7963 |
2.6838 |
2.3210 |
3.8247 |
2.0920 |
3.8938 |
1.1019 |
4.9680 |
1.7961 |
5.8354 |
1.7962 |
| 4.9789 |
5.2929 |
| H13 |
2.7963 |
2.6838 |
3.8247 |
2.3210 |
3.8938 |
2.0920 |
4.9680 |
1.1019 |
5.8354 |
1.7961 |
5.2929 |
4.9789 |
| 1.7962 |
| H14 |
2.7963 |
2.6838 |
3.8247 |
2.3210 |
3.8938 |
2.0920 |
4.9680 |
1.1019 |
5.8354 |
1.7961 |
4.9789 |
5.2929 |
1.7962 |
|
Maximum atom distance is 6.1913Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.993 |
|
C1 |
C2 |
O6 |
126.993 |
|
C2 |
O5 |
C7 |
116.420 |
|
C2 |
O6 |
C8 |
116.420 |
|
O5 |
C2 |
O6 |
106.014 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.145 |
|
C2 |
C1 |
H4 |
121.145 |
|
H3 |
C1 |
H4 |
117.710 |
|
O5 |
C7 |
H9 |
105.860 |
|
O5 |
C7 |
H11 |
111.187 |
|
O5 |
C7 |
H12 |
111.187 |
|
O6 |
C8 |
H10 |
105.860 |
|
O6 |
C8 |
H13 |
111.187 |
|
O6 |
C8 |
H14 |
111.187 |
|
H9 |
C7 |
H11 |
109.684 |
|
H9 |
C7 |
H12 |
109.684 |
|
H10 |
C8 |
H13 |
109.684 |
|
H10 |
C8 |
H14 |
109.684 |
|
H11 |
C7 |
H12 |
109.185 |
|
H13 |
C8 |
H14 |
109.185 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.