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All results from a given calculation for HNO (Nitrosyl hydride)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-26.205544
Energy at 298.15K 
HF Energy-25.850273
Nuclear repulsion energy16.899968
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/CEP-121G*
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' 3042 2899 121.62 195.91 0.37 0.54
2 A' 1562 1488 17.04 14.98 0.61 0.75
3 A' 1442 1374 12.12 9.18 0.73 0.85

Unscaled Zero Point Vibrational Energy (zpe) 3023.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2880.7 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/CEP-121G*
ABC
18.32475 1.32839 1.23860

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.949 0.913 0.000
N2 0.063 0.606 0.000
O3 0.063 -0.645 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.05771.8578
N21.05771.2511
O31.85781.2511

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 106.864
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability