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

using model chemistry: MP2/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/cc-pVQZ
 hartrees
Energy at 0K-280.582143
Energy at 298.15K 
HF Energy-279.580170
Nuclear repulsion energy126.547740
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/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' 3745 3552 101.49 42.20 0.20 0.33
2 A' 1864 1768 269.62 10.18 0.75 0.86
3 A' 1354 1284 143.82 6.54 0.48 0.64
4 A' 1335 1266 178.14 18.96 0.26 0.42
5 A' 912 865 201.66 9.77 0.08 0.14
6 A' 675 641 8.94 6.19 0.51 0.67
7 A' 597 566 9.82 2.64 0.68 0.81
8 A" 785 744 6.99 0.06 0.75 0.86
9 A" 501 476 116.11 1.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5884.4 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5580.7 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/cc-pVQZ
ABC
0.43377 0.40798 0.21024

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.151 0.000
O2 -0.262 -1.224 0.000
O3 1.169 0.460 0.000
O4 -0.986 0.832 0.000
H5 0.632 -1.598 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39961.20961.19831.8600
O21.39962.21012.17930.9697
O31.20962.21012.18742.1272
O41.19832.17932.18742.9197
H51.86000.96972.12722.9197

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 101.920 O2 N1 O3 115.599
O2 N1 O4 113.819 O3 N1 O4 130.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability