All results from a given calculation for C2H3NO (Nitrosoethylene)
using model chemistry: QCISD(T)/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD(T)/cc-pVTZ
| hartrees |
Energy at 0K | -207.556983 |
Energy at 298.15K | |
HF Energy | -206.751003 |
Nuclear repulsion energy | 104.237362 |
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 QCISD(T)/cc-pVTZ
Geometric Data calculated at QCISD(T)/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.208 |
1.227 |
0.000 |
C2 |
0.000 |
0.650 |
0.000 |
N3 |
-0.039 |
-0.787 |
0.000 |
O4 |
-1.180 |
-1.228 |
0.000 |
H5 |
2.094 |
0.604 |
0.000 |
H6 |
1.326 |
2.302 |
0.000 |
H7 |
-0.954 |
1.166 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.3392 | 2.3691 | 3.4253 | 1.0830 | 1.0813 | 2.1631 |
C2 | 1.3392 | | 1.4373 | 2.2179 | 2.0949 | 2.1183 | 1.0848 | N3 | 2.3691 | 1.4373 | | 1.2233 | 2.5471 | 3.3771 | 2.1569 | O4 | 3.4253 | 2.2179 | 1.2233 | | 3.7524 | 4.3290 | 2.4050 | H5 | 1.0830 | 2.0949 | 2.5471 | 3.7524 | | 1.8636 | 3.0997 | H6 | 1.0813 | 2.1183 | 3.3771 | 4.3290 | 1.8636 | | 2.5469 | H7 | 2.1631 | 1.0848 | 2.1569 | 2.4050 | 3.0997 | 2.5469 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
117.101 |
|
C1 |
C2 |
H7 |
126.028 |
C2 |
C1 |
H5 |
119.360 |
|
C2 |
C1 |
H6 |
121.771 |
C2 |
N3 |
O4 |
112.693 |
|
N3 |
C2 |
H7 |
116.871 |
H5 |
C1 |
H6 |
118.869 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability