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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-280.289562
Energy at 298.15K 
HF Energy-279.514609
Nuclear repulsion energy127.176538
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' 3790 3613 74.45      
2 A' 1842 1756 403.37      
3 A' 1430 1363 301.05      
4 A' 1409 1344 96.62      
5 A' 976 931 151.19      
6 A' 702 670 0.47      
7 A' 620 591 10.39      
8 A" 800 762 13.15      
9 A" 494 471 161.65      

Unscaled Zero Point Vibrational Energy (zpe) 6031.3 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5750.8 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
0.43835 0.41208 0.21240

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 -0.272 -1.213 0.000
O3 1.168 0.451 0.000
O4 -0.972 0.835 0.000
H5 0.603 -1.624 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.38741.20711.19091.8715
O21.38742.20072.16500.9665
O31.20712.20072.17452.1511
O41.19092.16502.17452.9208
H51.87150.96652.15112.9208

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 103.885 O2 N1 O3 115.867
O2 N1 O4 113.999 O3 N1 O4 130.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability