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 HNO (Nitrosyl hydride)

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-130.302520
Energy at 298.15K-130.303643
Nuclear repulsion energy29.999855
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 MP4/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 A' 2925 2835        
2 A' 1562 1514        
3 A' 1459 1414        

Unscaled Zero Point Vibrational Energy (zpe) 2972.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2881.3 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 MP4/cc-pVTZ
ABC
18.56018 1.38167 1.28594

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.944 0.912 0.000
N2 0.063 0.592 0.000
O3 0.063 -0.632 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.05681.8435
N21.05681.2246
O31.84351.2246

picture of Nitrosyl hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 O3 107.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability