return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-204.521940
Energy at 298.15K-204.524308
Nuclear repulsion energy70.477975
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 HF/6-31G
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' 4018 3628 133.08      
2 A' 1902 1717 127.99      
3 A' 1423 1285 218.99      
4 A' 941 849 211.45      
5 A' 734 663 29.83      
6 A" 563 508 206.08      

Unscaled Zero Point Vibrational Energy (zpe) 4790.6 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 4325.5 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 HF/6-31G
ABC
3.30075 0.42827 0.37908

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.777 -0.208 0.000
O2 0.890 -0.557 0.000
N3 0.000 0.507 0.000
O4 -1.112 0.139 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.95311.91522.9094
O20.95311.38702.1193
N31.91521.38701.1712
O42.90942.11931.1712

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 108.429 O2 N3 O4 111.598
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.425 0.406    
2 O -0.567 -0.412    
3 N 0.497 0.178    
4 O -0.355 -0.172    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.087 -1.848 0.000 1.850
CHELPG 2.626 1.017 0.000 2.816
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.705 0.686 0.000
y 0.686 -19.035 0.000
z 0.000 0.000 -15.926
Traceless
 xyz
x 3.776 0.686 0.000
y 0.686 -4.220 0.000
z 0.000 0.000 0.444
Polar
3z2-r20.887
x2-y25.330
xy0.686
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.484 -0.281 0.000
y -0.281 1.402 0.000
z 0.000 0.000 0.818


<r2> (average value of r2) Å2
<r2> 33.993
(<r2>)1/2 5.830