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

using model chemistry: CCSD(T)/6-31+G**

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(T)/6-31+G**
 hartrees
Energy at 0K-280.219995
Energy at 298.15K 
HF Energy-279.447939
Nuclear repulsion energy124.861399
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(T)/6-31+G**
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' 3755 3603        
2 A' 1745 1674        
3 A' 1347 1293        
4 A' 1325 1271        
5 A' 882 847        
6 A' 638 612        
7 A' 567 544        
8 A" 735 705        
9 A" 439 422        

Unscaled Zero Point Vibrational Energy (zpe) 5716.3 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5485.4 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 CCSD(T)/6-31+G**
ABC
0.42212 0.39693 0.20457

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.270 -1.240 0.000
O3 1.188 0.466 0.000
O4 -0.995 0.845 0.000
H5 0.624 -1.629 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.41841.22831.21271.8872
O21.41842.24402.20760.9755
O31.22832.24402.21572.1687
O41.21272.20762.21572.9568
H51.88720.97552.16872.9568

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 102.480 O2 N1 O3 115.771
O2 N1 O4 113.851 O3 N1 O4 130.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability