Jump to
S2C1
S3C1
Energy calculated at MP2=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -55.160843 |
Energy at 298.15K | -55.160803 |
Nuclear repulsion energy | 3.607869 |
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/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.128 |
H2 |
0.000 |
0.000 |
-0.898 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at MP2=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -55.160843 |
Energy at 298.15K | -55.160803 |
Nuclear repulsion energy | 3.607869 |
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/cc-pVQZ
Geometric Data calculated at MP2=FULL/cc-pVQZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at MP2=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -55.077250 |
Energy at 298.15K | |
Nuclear repulsion energy | 3.607922 |
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/cc-pVQZ
Geometric Data calculated at MP2=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.128 |
H2 |
0.000 |
0.000 |
-0.898 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability