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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
mPW1PW91/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4136 |
|
1.4136 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0722 |
|
0.0722 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9221 |
1.9731 |
|
1.9731 |
0.0000 |
0.9221 |
| H4 |
0.0000 |
-0.9221 |
1.9731 |
|
1.9731 |
0.0000 |
-0.9221 |
| O5 |
0.0000 |
1.0761 |
-0.7342 |
|
-0.7342 |
0.0000 |
1.0761 |
| O6 |
0.0000 |
-1.0761 |
-0.7342 |
|
-0.7342 |
0.0000 |
-1.0761 |
| C7 |
0.0000 |
2.3396 |
-0.1105 |
|
-0.1105 |
0.0000 |
2.3396 |
| C8 |
0.0000 |
-2.3396 |
-0.1105 |
|
-0.1105 |
0.0000 |
-2.3396 |
| H9 |
0.0000 |
3.0740 |
-0.9147 |
|
-0.9147 |
0.0000 |
3.0740 |
| H10 |
0.0000 |
-3.0740 |
-0.9147 |
|
-0.9147 |
0.0000 |
-3.0740 |
| H11 |
-0.8922 |
2.4769 |
0.5102 |
|
0.5102 |
-0.8922 |
2.4769 |
| H12 |
0.8922 |
2.4769 |
0.5102 |
|
0.5102 |
0.8922 |
2.4769 |
| H13 |
0.8922 |
-2.4769 |
0.5102 |
|
0.5102 |
0.8922 |
-2.4769 |
| H14 |
-0.8922 |
-2.4769 |
0.5102 |
|
0.5102 |
-0.8922 |
-2.4769 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3414 |
1.0786 |
1.0786 |
2.4023 |
2.4023 |
2.7922 |
2.7922 |
3.8562 |
3.8562 |
2.7833 |
2.7833 |
2.7833 |
2.7833 |
| C2 |
1.3414 |
| 2.1128 |
2.1128 |
1.3447 |
1.3447 |
2.3467 |
2.3467 |
3.2285 |
3.2285 |
2.6688 |
2.6688 |
2.6688 |
2.6688 |
| H3 |
1.0786 |
2.1128 |
| 1.8442 |
2.7117 |
3.3648 |
2.5201 |
3.8704 |
3.6014 |
4.9303 |
2.3137 |
2.3137 |
3.8064 |
3.8064 |
| H4 |
1.0786 |
2.1128 |
1.8442 |
| 3.3648 |
2.7117 |
3.8704 |
2.5201 |
4.9303 |
3.6014 |
3.8064 |
3.8064 |
2.3137 |
2.3137 |
| O5 |
2.4023 |
1.3447 |
2.7117 |
3.3648 |
| 2.1521 |
1.4090 |
3.4721 |
2.0061 |
4.1540 |
2.0753 |
2.0753 |
3.8688 |
3.8688 |
| O6 |
2.4023 |
1.3447 |
3.3648 |
2.7117 |
2.1521 |
| 3.4721 |
1.4090 |
4.1540 |
2.0061 |
3.8688 |
3.8688 |
2.0753 |
2.0753 |
| C7 |
2.7922 |
2.3467 |
2.5201 |
3.8704 |
1.4090 |
3.4721 |
| 4.6791 |
1.0891 |
5.4729 |
1.0955 |
1.0955 |
4.9375 |
4.9375 |
| C8 |
2.7922 |
2.3467 |
3.8704 |
2.5201 |
3.4721 |
1.4090 |
4.6791 |
| 5.4729 |
1.0891 |
4.9375 |
4.9375 |
1.0955 |
1.0955 |
| H9 |
3.8562 |
3.2285 |
3.6014 |
4.9303 |
2.0061 |
4.1540 |
1.0891 |
5.4729 |
| 6.1480 |
1.7841 |
1.7841 |
5.7998 |
5.7998 |
| H10 |
3.8562 |
3.2285 |
4.9303 |
3.6014 |
4.1540 |
2.0061 |
5.4729 |
1.0891 |
6.1480 |
| 5.7998 |
5.7998 |
1.7841 |
1.7841 |
| H11 |
2.7833 |
2.6688 |
2.3137 |
3.8064 |
2.0753 |
3.8688 |
1.0955 |
4.9375 |
1.7841 |
5.7998 |
| 1.7843 |
5.2653 |
4.9537 |
| H12 |
2.7833 |
2.6688 |
2.3137 |
3.8064 |
2.0753 |
3.8688 |
1.0955 |
4.9375 |
1.7841 |
5.7998 |
1.7843 |
| 4.9537 |
5.2653 |
| H13 |
2.7833 |
2.6688 |
3.8064 |
2.3137 |
3.8688 |
2.0753 |
4.9375 |
1.0955 |
5.7998 |
1.7841 |
5.2653 |
4.9537 |
| 1.7843 |
| H14 |
2.7833 |
2.6688 |
3.8064 |
2.3137 |
3.8688 |
2.0753 |
4.9375 |
1.0955 |
5.7998 |
1.7841 |
4.9537 |
5.2653 |
1.7843 |
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Maximum atom distance is 6.1480Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
126.848 |
|
C1 |
C2 |
O6 |
126.848 |
|
C2 |
O5 |
C7 |
116.881 |
|
C2 |
O6 |
C8 |
116.881 |
|
O5 |
C2 |
O6 |
106.304 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
121.249 |
|
C2 |
C1 |
H4 |
121.249 |
|
H3 |
C1 |
H4 |
117.502 |
|
O5 |
C7 |
H9 |
106.134 |
|
O5 |
C7 |
H11 |
111.296 |
|
O5 |
C7 |
H12 |
111.296 |
|
O6 |
C8 |
H10 |
106.134 |
|
O6 |
C8 |
H13 |
111.296 |
|
O6 |
C8 |
H14 |
111.296 |
|
H9 |
C7 |
H11 |
109.504 |
|
H9 |
C7 |
H12 |
109.504 |
|
H10 |
C8 |
H13 |
109.504 |
|
H10 |
C8 |
H14 |
109.504 |
|
H11 |
C7 |
H12 |
109.053 |
|
H13 |
C8 |
H14 |
109.053 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.