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

using model chemistry: CCSD/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/6-31+G**
 hartrees
Energy at 0K-280.189244
Energy at 298.15K 
HF Energy-279.452288
Nuclear repulsion energy125.930167
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/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' 3796 3545 101.96      
2 A' 1788 1670 454.43      
3 A' 1393 1300 308.88      
4 A' 1365 1274 74.38      
5 A' 942 879 152.02      
6 A' 674 630 0.59      
7 A' 592 552 10.49      
8 A" 769 718 8.87      
9 A" 454 424 143.59      

Unscaled Zero Point Vibrational Energy (zpe) 5885.8 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 5496.1 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 CCSD/6-31+G**
ABC
0.42877 0.40505 0.20829

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.147 0.000
O2 -0.277 -1.223 0.000
O3 1.183 0.451 0.000
O4 -0.981 0.847 0.000
H5 0.607 -1.628 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39791.22101.20491.8760
O21.39792.22122.18600.9729
O31.22102.22122.19942.1572
O41.20492.18602.19942.9404
H51.87600.97292.15722.9404

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 103.150 O2 N1 O3 115.862
O2 N1 O4 114.045 O3 N1 O4 130.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability