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: B2PLYP=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-130.392010
Energy at 298.15K 
HF Energy-130.265884
Nuclear repulsion energy30.154070
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 B2PLYP=FULL/aug-cc-pVDZ
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' 2931 2819 128.63 261.43 0.32 0.49
2 A' 1604 1543 66.13 10.86 0.47 0.64
3 A' 1537 1478 6.29 14.69 0.49 0.66

Unscaled Zero Point Vibrational Energy (zpe) 3036.1 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2920.1 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 B2PLYP=FULL/aug-cc-pVDZ
ABC
18.55985 1.39816 1.30021

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.946 0.919 0.000
N2 0.063 0.587 0.000
O3 0.063 -0.629 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06181.8470
N21.06181.2158
O31.84701.2158

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 108.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability