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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-205.523318
Energy at 298.15K-205.525562
Nuclear repulsion energy68.463891
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/cc-pVDZ
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' 3595 3574 49.20      
2 A' 1743 1733 156.94      
3 A' 1220 1213 155.21      
4 A' 793 789 86.35      
5 A' 555 552 100.38      
6 A" 595 591 84.21      

Unscaled Zero Point Vibrational Energy (zpe) 4250.4 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 4225.8 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/cc-pVDZ
ABC
2.99461 0.40475 0.35656

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.776 -0.166 0.000
O2 0.905 -0.625 0.000
N3 0.000 0.532 0.000
O4 -1.127 0.180 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98451.90832.9235
O20.98451.46872.1855
N31.90831.46871.1805
O42.92352.18551.1805

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 100.263 O2 N3 O4 110.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.158      
2 O -0.158      
3 N 0.096      
4 O -0.095      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.770 0.546 0.000 1.852
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.288 0.502 0.000
y 0.502 -17.706 0.000
z 0.000 0.000 -15.566
Traceless
 xyz
x 3.348 0.502 0.000
y 0.502 -3.279 0.000
z 0.000 0.000 -0.069
Polar
3z2-r2-0.139
x2-y24.418
xy0.502
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.888 -0.573 0.000
y -0.573 1.855 0.000
z 0.000 0.000 1.054


<r2> (average value of r2) Å2
<r2> 34.950
(<r2>)1/2 5.912