return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-130.871886
Energy at 298.15K-130.874008
HF Energy-130.447785
Nuclear repulsion energy35.448347
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3495 3318 7.66      
2 A1 1689 1604 12.61      
3 A1 1518 1441 27.84      
4 B1 194 184 162.25      
5 B2 3646 3462 14.31      
6 B2 1277 1212 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 5909.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5611.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVTZ
ABC
10.97146 1.16394 1.05230

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.533
O2 0.000 0.000 0.727
H3 0.000 0.873 -1.042
H4 0.000 -0.873 -1.042

Atom - Atom Distances (Å)
  N1 O2 H3 H4
N11.25981.01071.0107
O21.25981.97261.9726
H31.01071.97261.7462
H41.01071.97261.7462

picture of nitroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 120.248 O2 N1 H4 120.248
H3 N1 H4 119.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability