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

using model chemistry: CCSD(T)/daug-cc-pVTZ

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)/daug-cc-pVTZ
 hartrees
Energy at 0K-280.548078
Energy at 298.15K 
HF Energy-279.562167
Nuclear repulsion energy126.165498
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)/daug-cc-pVTZ
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' 3735 3735        
2 A' 1746 1746        
3 A' 1352 1352        
4 A' 1326 1326        
5 A' 904 904        
6 A' 662 662        
7 A' 590 590        
8 A" 773 773        
9 A" 468 468        

Unscaled Zero Point Vibrational Energy (zpe) 5777.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5777.5 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)/daug-cc-pVTZ
ABC
0.43237 0.40408 0.20887

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.152 0.000
O2 -0.276 -1.228 0.000
O3 1.176 0.451 0.000
O4 -0.977 0.845 0.000
H5 0.617 -1.612 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40701.21401.19821.8690
O21.40702.22012.18810.9721
O31.21402.22012.18972.1383
O41.19822.18812.18972.9292
H51.86900.97212.13832.9292

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 101.999 O2 N1 O3 115.592
O2 N1 O4 114.020 O3 N1 O4 130.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability