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: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-205.719032
Energy at 298.15K-205.721339
HF Energy-205.719032
Nuclear repulsion energy69.440063
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 TPSSh/6-31G(2df,p)
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' 3732 3601 55.15      
2 A' 1768 1707 135.04      
3 A' 1301 1256 171.07      
4 A' 837 808 127.10      
5 A' 614 593 94.07      
6 A" 610 589 92.39      

Unscaled Zero Point Vibrational Energy (zpe) 4431.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4276.5 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 TPSSh/6-31G(2df,p)
ABC
3.07860 0.41816 0.36816

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.739 -0.096 0.000
O2 0.880 -0.551 0.000
N3 0.000 0.534 0.000
O4 -1.097 0.095 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97161.84972.8428
O20.97161.39732.0804
N31.84971.39731.1820
O42.84282.08041.1820

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 101.151 O2 N3 O4 107.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability