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

using model chemistry: CISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-280.110818
Energy at 298.15K 
HF Energy-279.473610
Nuclear repulsion energy128.441959
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3922 3615 129.15      
2 A' 1931 1780 469.76      
3 A' 1506 1388 304.76      
4 A' 1426 1315 110.70      
5 A' 1039 958 149.87      
6 A' 738 680 0.93      
7 A' 642 592 11.50      
8 A" 849 783 24.36      
9 A" 518 477 135.77      

Unscaled Zero Point Vibrational Energy (zpe) 6285.4 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5793.9 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/cc-pVDZ
ABC
0.44653 0.42183 0.21692

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.142 0.000
O2 -0.280 -1.194 0.000
O3 1.162 0.430 0.000
O4 -0.956 0.840 0.000
H5 0.592 -1.605 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.36451.19781.18401.8441
O21.36452.17232.14300.9645
O31.19782.17232.15782.1135
O41.18402.14302.15782.8938
H51.84410.96452.11352.8938

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 103.376 O2 N1 O3 115.800
O2 N1 O4 114.286 O3 N1 O4 129.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability