All results from a given calculation for C4H8O2 (Ethene, 1,1-dimethoxy-)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP2/6-31+G**
| | hartrees |
| Energy at 0K | -306.753841 |
| Energy at 298.15K | |
| HF Energy | -305.823230 |
| Nuclear repulsion energy | 248.488698 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
1.418 |
| C2 |
0.000 |
0.000 |
0.068 |
| H3 |
0.000 |
0.921 |
1.974 |
| H4 |
0.000 |
-0.921 |
1.974 |
| O5 |
0.000 |
1.084 |
-0.747 |
| O6 |
0.000 |
-1.084 |
-0.747 |
| C7 |
0.000 |
2.357 |
-0.098 |
| C8 |
0.000 |
-2.357 |
-0.098 |
| H9 |
0.000 |
3.087 |
-0.901 |
| H10 |
0.000 |
-3.087 |
-0.901 |
| H11 |
-0.893 |
2.475 |
0.517 |
| H12 |
0.893 |
2.475 |
0.517 |
| H13 |
0.893 |
-2.475 |
0.517 |
| H14 |
-0.893 |
-2.475 |
0.517 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 | | 1.3503 | 1.0751 | 1.0751 | 2.4213 | 2.4213 | 2.8024 | 2.8024 | 3.8606 | 3.8606 | 2.7810 | 2.7810 | 2.7810 | 2.7810 |
C2 | 1.3503 | | 2.1165 | 2.1165 | 1.3562 | 1.3562 | 2.3626 | 2.3626 | 3.2350 | 3.2350 | 2.6692 | 2.6692 | 2.6692 | 2.6692 | H3 | 1.0751 | 2.1165 | | 1.8410 | 2.7254 | 3.3794 | 2.5209 | 3.8772 | 3.5991 | 4.9314 | 2.3096 | 2.3096 | 3.8010 | 3.8010 | H4 | 1.0751 | 2.1165 | 1.8410 | | 3.3794 | 2.7254 | 3.8772 | 2.5209 | 4.9314 | 3.5991 | 3.8010 | 3.8010 | 2.3096 | 2.3096 | O5 | 2.4213 | 1.3562 | 2.7254 | 3.3794 | | 2.1685 | 1.4283 | 3.5016 | 2.0083 | 4.1737 | 2.0806 | 2.0806 | 3.8811 | 3.8811 | O6 | 2.4213 | 1.3562 | 3.3794 | 2.7254 | 2.1685 | | 3.5016 | 1.4283 | 4.1737 | 2.0083 | 3.8811 | 3.8811 | 2.0806 | 2.0806 | C7 | 2.8024 | 2.3626 | 2.5209 | 3.8772 | 1.4283 | 3.5016 | | 4.7135 | 1.0848 | 5.5022 | 1.0908 | 1.0908 | 4.9519 | 4.9519 | C8 | 2.8024 | 2.3626 | 3.8772 | 2.5209 | 3.5016 | 1.4283 | 4.7135 | | 5.5022 | 1.0848 | 4.9519 | 4.9519 | 1.0908 | 1.0908 | H9 | 3.8606 | 3.2350 | 3.5991 | 4.9314 | 2.0083 | 4.1737 | 1.0848 | 5.5022 | | 6.1733 | 1.7838 | 1.7838 | 5.8085 | 5.8085 | H10 | 3.8606 | 3.2350 | 4.9314 | 3.5991 | 4.1737 | 2.0083 | 5.5022 | 1.0848 | 6.1733 | | 5.8085 | 5.8085 | 1.7838 | 1.7838 | H11 | 2.7810 | 2.6692 | 2.3096 | 3.8010 | 2.0806 | 3.8811 | 1.0908 | 4.9519 | 1.7838 | 5.8085 | | 1.7858 | 5.2621 | 4.9498 | H12 | 2.7810 | 2.6692 | 2.3096 | 3.8010 | 2.0806 | 3.8811 | 1.0908 | 4.9519 | 1.7838 | 5.8085 | 1.7858 | | 4.9498 | 5.2621 | H13 | 2.7810 | 2.6692 | 3.8010 | 2.3096 | 3.8811 | 2.0806 | 4.9519 | 1.0908 | 5.8085 | 1.7838 | 5.2621 | 4.9498 | | 1.7858 | H14 | 2.7810 | 2.6692 | 3.8010 | 2.3096 | 3.8811 | 2.0806 | 4.9519 | 1.0908 | 5.8085 | 1.7838 | 4.9498 | 5.2621 | 1.7858 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O5 |
126.920 |
|
C1 |
C2 |
O6 |
126.920 |
| C2 |
C1 |
H3 |
121.109 |
|
C2 |
C1 |
H4 |
121.109 |
| C2 |
O5 |
C7 |
116.068 |
|
C2 |
O6 |
C8 |
116.068 |
| H3 |
C1 |
H4 |
117.782 |
|
O5 |
C2 |
O6 |
106.161 |
| O5 |
C7 |
H9 |
105.273 |
|
O5 |
C7 |
H11 |
110.655 |
| O5 |
C7 |
H12 |
110.655 |
|
O6 |
C8 |
H10 |
105.273 |
| O6 |
C8 |
H13 |
110.655 |
|
O6 |
C8 |
H14 |
110.655 |
| H9 |
C7 |
H11 |
110.148 |
|
H9 |
C7 |
H12 |
110.148 |
| H10 |
C8 |
H13 |
110.148 |
|
H10 |
C8 |
H14 |
110.148 |
| H11 |
C7 |
H12 |
109.880 |
|
H13 |
C8 |
H14 |
109.880 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability