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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-280.575846
Energy at 298.15K-280.571502
HF Energy-279.440534
Nuclear repulsion energy130.666491
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 CBS-Q
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' 4042 4042 153.98      
2 A' 1979 1979 666.55      
3 A' 1608 1608 387.93      
4 A' 1520 1520 168.97      
5 A' 1141 1141 128.36      
6 A' 798 798 5.60      
7 A' 699 699 12.44      
8 A" 916 916 37.48      
9 A" 555 555 184.81      

Unscaled Zero Point Vibrational Energy (zpe) 6629.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6629.0 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 CBS-Q
ABC
0.42890 0.40443 0.20815

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.135 0.000
O2 -0.290 -1.165 0.000
O3 1.149 0.410 0.000
O4 -0.927 0.840 0.000
H5 0.542 -1.623 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.33181.18141.16481.8390
O21.33182.13352.10410.9495
O31.18142.13352.11982.1213
O41.16482.10412.11982.8676
H51.83900.94952.12132.8676

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 106.224 O2 N1 O3 116.058
O2 N1 O4 114.709 O3 N1 O4 129.232
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability