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

using model chemistry: MP2/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-280.517331
Energy at 298.15K 
HF Energy-279.561842
Nuclear repulsion energy126.123022
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/daug-cc-pVTZ
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' 3720 3720 97.56 49.90 0.14 0.25
2 A' 1845 1845 274.87 11.93 0.75 0.85
3 A' 1345 1345 127.16 6.84 0.36 0.53
4 A' 1316 1316 185.18 26.05 0.24 0.38
5 A' 897 897 201.75 11.72 0.07 0.13
6 A' 667 667 11.53 6.43 0.44 0.61
7 A' 590 590 8.83 2.38 0.63 0.77
8 A" 776 776 5.21 0.04 0.75 0.86
9 A" 492 492 113.96 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5823.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5823.4 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/daug-cc-pVTZ
ABC
0.43079 0.40524 0.20881

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.258 -1.229 0.000
O3 1.171 0.468 0.000
O4 -0.993 0.829 0.000
H5 0.640 -1.603 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40531.21301.20201.8677
O21.40532.21892.18590.9731
O31.21302.21892.19412.1372
O41.20202.18592.19412.9295
H51.86770.97312.13722.9295

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 101.956 O2 N1 O3 115.680
O2 N1 O4 113.715 O3 N1 O4 130.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability