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 HNO2 (Nitrous acid)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-205.404510
Energy at 298.15K-205.406838
HF Energy-204.722280
Nuclear repulsion energy70.091740
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 QCISD/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' 3834 3663 80.88      
2 A' 1782 1703 123.56      
3 A' 1348 1288 177.69      
4 A' 877 838 161.59      
5 A' 662 633 74.64      
6 A" 573 547 99.55      

Unscaled Zero Point Vibrational Energy (zpe) 4538.1 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4336.2 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 QCISD/cc-pVTZ
ABC
3.14891 0.42649 0.37562

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.750 -0.144 0.000
O2 0.891 -0.581 0.000
N3 0.000 0.516 0.000
O4 -1.109 0.147 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96361.86982.8740
O20.96361.41242.1285
N31.86981.41241.1689
O42.87402.12851.1689

picture of Nitrous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 N3 102.151 O2 N3 O4 110.744
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability