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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-280.349276
Energy at 298.15K 
HF Energy-279.565163
Nuclear repulsion energy129.286561
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-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' 3956 3678 133.44      
2 A' 1911 1777 535.44      
3 A' 1503 1398 321.47      
4 A' 1431 1331 122.54      
5 A' 1058 984 142.55      
6 A' 750 698 1.32      
7 A' 652 607 12.17      
8 A" 873 811 20.35      
9 A" 526 489 129.05      

Unscaled Zero Point Vibrational Energy (zpe) 6330.0 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 5885.7 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-pVTZ
ABC
0.45337 0.42646 0.21975

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.140 0.000
O2 -0.290 -1.184 0.000
O3 1.159 0.415 0.000
O4 -0.940 0.846 0.000
H5 0.570 -1.602 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.35481.19091.17591.8327
O21.35482.15742.13150.9566
O31.19092.15742.14242.1011
O41.17592.13152.14242.8766
H51.83270.95662.10112.8766

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 103.571 O2 N1 O3 115.725
O2 N1 O4 114.572 O3 N1 O4 129.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability