Jump to
S2C1
S3C1
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -55.106454 |
Energy at 298.15K | -55.106413 |
HF Energy | -54.975974 |
Nuclear repulsion energy | 3.582270 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP2=FULL/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.129 |
H2 |
0.000 |
0.000 |
-0.905 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -55.106454 |
Energy at 298.15K | -55.106413 |
HF Energy | -54.975974 |
Nuclear repulsion energy | 3.582270 |
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=FULL/6-311G**
Geometric Data calculated at MP2=FULL/6-311G**
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -55.015721 |
Energy at 298.15K | |
Nuclear repulsion energy | 3.587068 |
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=FULL/6-311G**
Geometric Data calculated at MP2=FULL/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.129 |
H2 |
0.000 |
0.000 |
-0.904 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability