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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-280.187790
Energy at 298.15K 
HF Energy-279.518759
Nuclear repulsion energy128.861695
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 CISD/6-311G*
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' 3949 3654 104.22      
2 A' 1931 1787 507.40      
3 A' 1506 1393 354.37      
4 A' 1469 1359 99.20      
5 A' 1057 978 151.41      
6 A' 750 694 1.12      
7 A' 656 607 11.77      
8 A" 852 788 19.94      
9 A" 525 486 171.67      

Unscaled Zero Point Vibrational Energy (zpe) 6347.2 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5873.1 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 CISD/6-311G*
ABC
0.44985 0.42394 0.21826

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.141 0.000
O2 -0.279 -1.190 0.000
O3 1.159 0.432 0.000
O4 -0.952 0.837 0.000
H5 0.575 -1.621 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.35991.19451.17871.8536
O21.35992.16692.13530.9567
O31.19452.16692.14882.1338
O41.17872.13532.14882.8933
H51.85360.95672.13382.8933

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 104.948 O2 N1 O3 115.904
O2 N1 O4 114.329 O3 N1 O4 129.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability