return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/TZVP
 hartrees
Energy at 0K-280.437588
Energy at 298.15K 
HF Energy-279.541104
Nuclear repulsion energy125.576060
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)=FULL/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' 3749 3584        
2 A' 1740 1664        
3 A' 1342 1283        
4 A' 1313 1255        
5 A' 894 855        
6 A' 645 616        
7 A' 578 552        
8 A" 723 691        
9 A" 421 402        

Unscaled Zero Point Vibrational Energy (zpe) 5701.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5451.0 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)=FULL/TZVP
ABC
0.43013 0.39789 0.20669

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.156 0.000
O2 -0.269 -1.241 0.000
O3 1.176 0.465 0.000
O4 -0.985 0.841 0.000
H5 0.626 -1.620 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.42261.21611.20011.8830
O21.42262.23612.20190.9725
O31.21612.23612.19382.1562
O41.20012.20192.19382.9418
H51.88300.97252.15622.9418

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 102.013 O2 N1 O3 115.643
O2 N1 O4 113.913 O3 N1 O4 130.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability