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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-280.286909
Energy at 298.15K 
HF Energy-279.496359
Nuclear repulsion energy126.377392
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=FULL/aug-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' 3753 3753 93.45      
2 A' 1792 1792 442.79      
3 A' 1393 1393 293.40      
4 A' 1368 1368 74.67      
5 A' 939 939 148.06      
6 A' 681 681 1.56      
7 A' 595 595 9.62      
8 A" 795 795 9.77      
9 A" 485 485 116.88      

Unscaled Zero Point Vibrational Energy (zpe) 5900.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5900.5 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=FULL/aug-cc-pVDZ
ABC
0.43265 0.40712 0.20975

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.148 0.000
O2 -0.275 -1.221 0.000
O3 1.176 0.453 0.000
O4 -0.978 0.842 0.000
H5 0.615 -1.617 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39631.21481.19951.8681
O21.39632.21502.17990.9730
O31.21482.21502.18882.1440
O41.19952.17992.18882.9293
H51.86810.97302.14402.9293

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 102.622 O2 N1 O3 115.887
O2 N1 O4 114.029 O3 N1 O4 130.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability