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 HNO3 (Nitric 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-279.872687
Energy at 298.15K 
HF Energy-279.331190
Nuclear repulsion energy118.822196
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' 3528 3405 47.35 64.99 0.29 0.45
2 A' 1821 1758 51.57 48.29 0.75 0.86
3 A' 1289 1245 57.26 15.18 0.72 0.84
4 A' 1154 1114 229.50 36.01 0.37 0.54
5 A' 788 761 235.35 10.02 0.14 0.25
6 A' 576 556 22.49 13.55 0.57 0.72
7 A' 502 485 7.74 6.83 0.73 0.84
8 A" 637 615 1.88 0.13 0.75 0.86
9 A" 412 397 197.60 5.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5353.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5167.5 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 MP2/SDD
ABC
0.38370 0.35630 0.18475

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)
N1 0.000 0.167 0.000
O2 -0.239 -1.319 0.000
O3 1.228 0.536 0.000
O4 -1.074 0.851 0.000
H5 0.679 -1.711 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.50471.28231.27381.9967
O21.50472.36452.32550.9976
O31.28232.36452.32382.3129
O41.27382.32552.32383.1045
H51.99670.99762.31293.1045

picture of Nitric acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H5 104.017 O2 N1 O3 115.845
O2 N1 O4 113.380 O3 N1 O4 130.775
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability