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

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-205.715349
Energy at 298.15K-205.717673
Nuclear repulsion energy69.767731
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/6-31G(2df,p)
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' 3760 3628 64.20      
2 A' 1785 1723 132.21      
3 A' 1318 1272 177.75      
4 A' 862 831 138.88      
5 A' 642 619 85.61      
6 A" 599 578 94.33      

Unscaled Zero Point Vibrational Energy (zpe) 4483.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4326.2 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/6-31G(2df,p)
ABC
3.12784 0.42194 0.37178

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.760 -0.155 0.000
O2 0.893 -0.588 0.000
N3 0.000 0.518 0.000
O4 -1.113 0.154 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96891.88472.8902
O20.96891.42192.1394
N31.88471.42191.1714
O42.89022.13941.1714

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 102.393 O2 N3 O4 110.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.308      
2 O -0.354      
3 N 0.194      
4 O -0.148      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.977 0.459 0.000 2.029
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.076 0.485 0.000
y 0.485 -17.670 0.000
z 0.000 0.000 -15.617
Traceless
 xyz
x 3.567 0.485 0.000
y 0.485 -3.324 0.000
z 0.000 0.000 -0.244
Polar
3z2-r2-0.487
x2-y24.594
xy0.485
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.786 -0.464 -0.000
y -0.464 2.031 0.000
z -0.000 0.000 1.457


<r2> (average value of r2) Å2
<r2> 33.911
(<r2>)1/2 5.823