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

using model chemistry: B3LYP/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/cc-pVQZ
 hartrees
Energy at 0K-281.025991
Energy at 298.15K 
HF Energy-281.025991
Nuclear repulsion energy126.530344
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 B3LYP/cc-pVQZ
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' 3721 3605 93.86 46.30 0.22 0.36
2 A' 1756 1701 400.98 2.08 0.73 0.84
3 A' 1351 1309 311.07 11.22 0.19 0.32
4 A' 1324 1282 46.06 4.70 0.63 0.77
5 A' 907 878 182.45 9.94 0.08 0.16
6 A' 654 634 14.26 7.45 0.40 0.58
7 A' 590 571 7.38 2.52 0.60 0.75
8 A" 788 763 10.66 0.04 0.75 0.86
9 A" 492 477 116.84 1.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5790.6 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 5609.9 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 B3LYP/cc-pVQZ
ABC
0.43710 0.40396 0.20994

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.155 0.000
O2 -0.268 -1.229 0.000
O3 1.167 0.460 0.000
O4 -0.977 0.837 0.000
H5 0.618 -1.624 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.40981.20661.19131.8835
O21.40982.21692.18440.9701
O31.20662.21692.17692.1558
O41.19132.18442.17692.9328
H51.88350.97012.15582.9328

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 103.077 O2 N1 O3 115.620
O2 N1 O4 113.976 O3 N1 O4 130.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.465      
2 O -0.254      
3 O -0.270      
4 O -0.212      
5 H 0.270      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.073 -2.015 0.000 2.283
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.259 -2.417 0.000
y -2.417 -20.545 0.000
z 0.000 0.000 -20.974
Traceless
 xyz
x -3.500 -2.417 0.000
y -2.417 2.072 0.000
z 0.000 0.000 1.428
Polar
3z2-r22.856
x2-y2-3.714
xy-2.417
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.365 -0.268 0.000
y -0.268 4.073 0.000
z 0.000 0.000 2.031


<r2> (average value of r2) Å2
<r2> 55.378
(<r2>)1/2 7.442