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All results from a given calculation for HNO2 (Nitrous acid)

using model chemistry: PBEPBE/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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-205.522774
Energy at 298.15K-205.525000
Nuclear repulsion energy68.425625
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 PBEPBE/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' 3639 3598 62.80      
2 A' 1732 1712 193.25      
3 A' 1226 1212 163.28      
4 A' 773 764 104.45      
5 A' 553 547 138.74      
6 A" 588 581 108.32      

Unscaled Zero Point Vibrational Energy (zpe) 4255.2 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 4206.7 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 PBEPBE/6-31+G**
ABC
3.00652 0.40412 0.35623

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.785 -0.179 0.000
O2 0.907 -0.620 0.000
N3 0.000 0.531 0.000
O4 -1.130 0.177 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98261.92072.9358
O20.98261.46512.1863
N31.92071.46511.1840
O42.93582.18631.1840

picture of Nitrous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 N3 101.566 O2 N3 O4 110.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.345      
2 O -0.193      
3 N -0.199      
4 O 0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.930 0.655 0.000 2.038
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.469 -0.655 0.000
y -0.655 2.740 0.000
z 0.000 0.000 1.883


<r2> (average value of r2) Å2
<r2> 35.461
(<r2>)1/2 5.955