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

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-280.302425
Energy at 298.15K 
HF Energy-279.521340
Nuclear repulsion energy127.170356
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/6-311G**
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' 3834 3834 96.10      
2 A' 1836 1836 405.86      
3 A' 1421 1421 306.76      
4 A' 1384 1384 76.70      
5 A' 973 973 151.05      
6 A' 700 700 0.43      
7 A' 612 612 10.53      
8 A" 793 793 14.32      
9 A" 458 458 136.26      

Unscaled Zero Point Vibrational Energy (zpe) 6005.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6005.4 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/6-311G**
ABC
0.43874 0.41150 0.21234

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.148 0.000
O2 -0.275 -1.214 0.000
O3 1.169 0.446 0.000
O4 -0.969 0.840 0.000
H5 0.606 -1.609 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.38941.20651.19121.8579
O21.38942.20082.16830.9659
O31.20652.20082.17412.1306
O41.19122.16832.17412.9118
H51.85790.96592.13062.9118

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 102.665 O2 N1 O3 115.770
O2 N1 O4 114.110 O3 N1 O4 130.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability