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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-280.343907
Energy at 298.15K 
HF Energy-279.476552
Nuclear repulsion energy127.457235
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/6-31G(2df,p)
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' 3807 3600 99.28      
2 A' 1842 1741 382.45      
3 A' 1431 1353 280.82      
4 A' 1390 1315 84.40      
5 A' 987 933 126.27      
6 A' 703 665 0.48      
7 A' 613 579 10.63      
8 A" 818 773 13.59      
9 A" 514 486 117.67      

Unscaled Zero Point Vibrational Energy (zpe) 6052.1 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5722.3 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/6-31G(2df,p)
ABC
0.43914 0.41549 0.21349

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.145 0.000
O2 -0.279 -1.206 0.000
O3 1.170 0.437 0.000
O4 -0.967 0.842 0.000
H5 0.604 -1.601 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.37951.20631.19181.8473
O21.37952.19112.16020.9677
O31.20632.19112.17522.1149
O41.19182.16022.17522.9042
H51.84730.96772.11492.9042

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 102.400 O2 N1 O3 115.687
O2 N1 O4 114.114 O3 N1 O4 130.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability