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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-280.185615
Energy at 298.15K-280.189249
HF Energy-279.455170
Nuclear repulsion energy126.791978
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 MP3=FULL/6-31+G**
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' 3859 3595 111.72      
2 A' 1870 1742 497.81      
3 A' 1441 1342 284.59      
4 A' 1398 1302 100.90      
5 A' 988 920 155.28      
6 A' 698 651 0.39      
7 A' 609 567 11.42      
8 A" 787 733 9.66      
9 A" 466 434 146.87      

Unscaled Zero Point Vibrational Energy (zpe) 6057.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5643.1 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 MP3=FULL/6-31+G**
ABC
0.43514 0.41054 0.21124

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.147 0.000
O2 -0.275 -1.219 0.000
O3 1.174 0.449 0.000
O4 -0.974 0.843 0.000
H5 0.607 -1.618 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.39311.21211.19761.8669
O21.39312.20932.17710.9691
O31.21212.20932.18412.1436
O41.19762.17712.18412.9260
H51.86690.96912.14362.9260

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 102.963 O2 N1 O3 115.828
O2 N1 O4 114.147 O3 N1 O4 130.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability