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

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-280.330862
Energy at 298.15K 
HF Energy-279.545261
Nuclear repulsion energy126.721042
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 CCSD/TZVP
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' 3796 3623 94.11      
2 A' 1785 1703 454.67      
3 A' 1386 1322 313.50      
4 A' 1360 1298 79.74      
5 A' 950 907 159.61      
6 A' 686 655 2.54      
7 A' 603 576 10.53      
8 A" 758 724 9.88      
9 A" 436 417 138.39      

Unscaled Zero Point Vibrational Energy (zpe) 5879.9 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5611.7 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 CCSD/TZVP
ABC
0.43725 0.40672 0.21072

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.150 0.000
O2 -0.276 -1.223 0.000
O3 1.171 0.450 0.000
O4 -0.971 0.843 0.000
H5 0.610 -1.616 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40031.20841.19251.8689
O21.40032.21162.17930.9694
O31.20842.21162.17692.1413
O41.19252.17932.17692.9234
H51.86890.96942.14132.9234

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 102.592 O2 N1 O3 115.747
O2 N1 O4 114.147 O3 N1 O4 130.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability