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

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-280.727949
Energy at 298.15K 
HF Energy-280.456517
Nuclear repulsion energy125.535703
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 B2PLYP=FULL/daug-cc-pVDZ
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' 3711 3711 95.01 54.97 0.16 0.28
2 A' 1749 1749 347.46 3.74 0.74 0.85
3 A' 1337 1337 203.98 8.66 0.22 0.36
4 A' 1313 1313 129.90 13.98 0.29 0.44
5 A' 882 882 177.55 14.04 0.08 0.15
6 A' 643 643 13.39 8.21 0.38 0.55
7 A' 578 578 7.49 2.40 0.54 0.70
8 A" 767 767 7.20 0.03 0.75 0.86
9 A" 499 499 114.08 0.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5740.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5740.4 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 B2PLYP=FULL/daug-cc-pVDZ
ABC
0.42789 0.40013 0.20677

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.153 0.000
O2 -0.266 -1.236 0.000
O3 1.178 0.466 0.000
O4 -0.991 0.839 0.000
H5 0.627 -1.625 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41361.21911.20531.8853
O21.41362.23172.19770.9743
O31.21912.23172.20082.1625
O41.20532.19772.20082.9479
H51.88530.97432.16252.9479

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 102.726 O2 N1 O3 115.730
O2 N1 O4 113.872 O3 N1 O4 130.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability