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: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-205.207989
Energy at 298.15K-205.210297
Nuclear repulsion energy69.360637
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=FULL/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' 3789 3601 85.69      
2 A' 1682 1598 80.53      
3 A' 1300 1236 180.60      
4 A' 853 811 169.99      
5 A' 625 594 119.85      
6 A" 592 563 99.58      

Unscaled Zero Point Vibrational Energy (zpe) 4420.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4201.2 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 MP2=FULL/cc-pVDZ
ABC
3.06245 0.41888 0.36848

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.758 -0.114 0.000
O2 -0.903 -0.579 0.000
N3 0.000 0.520 0.000
O4 1.123 0.138 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97241.86862.8919
O20.97241.42272.1497
N31.86861.42271.1864
O42.89192.14971.1864

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 100.872 O2 N3 O4 110.631
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability