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All results from a given calculation for HNO3 (Nitric acid)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-280.592917
Energy at 298.15K 
HF Energy-279.581445
Nuclear repulsion energy126.473053
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/aug-cc-pVQZ
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' 3734 3546 101.38 48.96 0.15 0.25
2 A' 1853 1760 281.36 11.70 0.75 0.85
3 A' 1351 1283 135.50 6.98 0.34 0.51
4 A' 1329 1262 180.44 25.07 0.24 0.39
5 A' 907 861 200.37 11.70 0.07 0.13
6 A' 673 640 10.20 6.14 0.44 0.62
7 A' 596 566 9.08 2.32 0.63 0.78
8 A" 782 743 5.78 0.04 0.75 0.86
9 A" 494 469 114.97 0.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5859.2 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5564.5 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/aug-cc-pVQZ
ABC
0.43341 0.40737 0.20999

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.151 0.000
O2 -0.261 -1.225 0.000
O3 1.169 0.463 0.000
O4 -0.987 0.831 0.000
H5 0.633 -1.603 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39991.21021.19901.8640
O21.39992.21212.18020.9707
O31.21022.21212.18782.1338
O41.19902.18022.18782.9237
H51.86400.97072.13382.9237

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 102.162 O2 N1 O3 115.693
O2 N1 O4 113.822 O3 N1 O4 130.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability