return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HNO2 (Nitrous acid)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-204.955935
Energy at 298.15K-204.958014
HF Energy-204.555556
Nuclear repulsion energy65.227131
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/SDD
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' 3573 3449 34.09      
2 A' 1370 1322 42.38      
3 A' 1150 1110 184.90      
4 A' 676 652 125.71      
5 A' 493 476 202.58      
6 A" 528 509 168.00      

Unscaled Zero Point Vibrational Energy (zpe) 3894.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3759.3 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/SDD
ABC
2.65229 0.36851 0.32356

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.854 -0.245 0.000
O2 0.948 -0.654 0.000
N3 0.000 0.573 0.000
O4 -1.180 0.184 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.99382.02663.0646
O20.99381.55082.2877
N32.02661.55081.2428
O43.06462.28771.2428

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 103.399 O2 N3 O4 109.456
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability