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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-280.213907
Energy at 298.15K 
HF Energy-279.464940
Nuclear repulsion energy125.705123
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-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' 3748 3570 91.56 43.03 0.30 0.46
2 A' 1910 1820 200.52 9.42 0.75 0.86
3 A' 1358 1294 307.63 12.55 0.22 0.37
4 A' 1352 1288 10.11 7.92 0.61 0.76
5 A' 908 865 200.88 7.30 0.11 0.20
6 A' 667 635 9.45 6.66 0.54 0.70
7 A' 589 561 10.23 3.51 0.71 0.83
8 A" 774 737 11.00 0.11 0.75 0.86
9 A" 492 469 124.78 3.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5899.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5619.2 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-pVDZ
ABC
0.42715 0.40335 0.20746

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.153 0.000
O2 -0.255 -1.234 0.000
O3 1.174 0.472 0.000
O4 -1.001 0.827 0.000
H5 0.651 -1.598 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40971.21691.20701.8681
O21.40972.22542.19210.9763
O31.21692.22542.20372.1356
O41.20702.19212.20372.9347
H51.86810.97632.13562.9347

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 101.505 O2 N1 O3 115.638
O2 N1 O4 113.578 O3 N1 O4 130.784
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability