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

using model chemistry: M06-2X/daug-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 M06-2X/daug-cc-pVTZ
 hartrees
Energy at 0K-280.898075
Energy at 298.15K 
HF Energy-280.898075
Nuclear repulsion energy127.794756
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 M06-2X/daug-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' 3782 3782 127.29 44.44 0.17 0.29
2 A' 1810 1810 495.48 2.47 0.72 0.84
3 A' 1416 1416 302.72 16.88 0.18 0.31
4 A' 1359 1359 91.87 2.96 0.69 0.81
5 A' 982 982 165.19 12.65 0.08 0.14
6 A' 706 706 0.50 4.42 0.43 0.60
7 A' 621 621 9.81 1.76 0.61 0.76
8 A" 826 826 13.76 0.04 0.75 0.86
9 A" 503 503 122.46 0.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6002.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6002.7 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 M06-2X/daug-cc-pVTZ
ABC
0.44395 0.41530 0.21457

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.146 0.000
O2 -0.281 -1.205 0.000
O3 1.165 0.437 0.000
O4 -0.959 0.843 0.000
H5 0.596 -1.620 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 H5
N11.37951.20081.18551.8633
O21.37952.18762.15730.9696
O31.20082.18762.16202.1342
O41.18552.15732.16202.9124
H51.86330.96962.13422.9124

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 103.592 O2 N1 O3 115.781
O2 N1 O4 114.297 O3 N1 O4 129.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 2.091      
2 O -0.829      
3 O -0.870      
4 O -1.039      
5 H 0.647      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.028 -2.214 0.000 2.441
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.452 -2.395 0.000
y -2.395 -20.417 0.000
z 0.000 0.000 -21.161
Traceless
 xyz
x -3.663 -2.395 0.000
y -2.395 2.389 0.000
z 0.000 0.000 1.274
Polar
3z2-r22.547
x2-y2-4.035
xy-2.395
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.599 -0.276 0.000
y -0.276 4.182 0.000
z 0.000 0.000 2.404


<r2> (average value of r2) Å2
<r2> 54.542
(<r2>)1/2 7.385