All results from a given calculation for C2H4O (Ethylene oxide)
using model chemistry: CCD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -153.528455 |
Energy at 298.15K | |
HF Energy | -152.929196 |
Nuclear repulsion energy | 75.510927 |
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 CCD/daug-cc-pVTZ
Geometric Data calculated at CCD/daug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.850 |
C2 |
0.000 |
0.732 |
-0.371 |
C3 |
0.000 |
-0.732 |
-0.371 |
H4 |
0.918 |
1.263 |
-0.586 |
H5 |
-0.918 |
1.263 |
-0.586 |
H6 |
-0.918 |
-1.263 |
-0.586 |
H7 |
0.918 |
-1.263 |
-0.586 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
O1 | | 1.4232 | 1.4232 | 2.1215 | 2.1215 | 2.1215 | 2.1215 |
C2 | 1.4232 | | 1.4638 | 1.0827 | 1.0827 | 2.2069 | 2.2069 | C3 | 1.4232 | 1.4638 | | 2.2069 | 2.2069 | 1.0827 | 1.0827 | H4 | 2.1215 | 1.0827 | 2.2069 | | 1.8369 | 3.1236 | 2.5264 | H5 | 2.1215 | 1.0827 | 2.2069 | 1.8369 | | 2.5264 | 3.1236 | H6 | 2.1215 | 2.2069 | 1.0827 | 3.1236 | 2.5264 | | 1.8369 | H7 | 2.1215 | 2.2069 | 1.0827 | 2.5264 | 3.1236 | 1.8369 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
59.052 |
|
O1 |
C2 |
H4 |
115.015 |
O1 |
C2 |
H5 |
115.015 |
|
O1 |
C3 |
C2 |
59.052 |
O1 |
C3 |
H6 |
115.015 |
|
O1 |
C3 |
H7 |
115.015 |
C2 |
O1 |
C3 |
61.895 |
|
C2 |
C3 |
H6 |
119.390 |
C2 |
C3 |
H7 |
119.390 |
|
C3 |
C2 |
H4 |
119.390 |
C3 |
C2 |
H5 |
119.390 |
|
H4 |
C2 |
H5 |
116.059 |
H6 |
C3 |
H7 |
116.059 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability