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

using model chemistry: B1B95/6-31G(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 B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-205.657401
Energy at 298.15K-205.659756
Nuclear repulsion energy70.346014
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 B1B95/6-31G(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' 3810 3648 73.76      
2 A' 1817 1740 130.74      
3 A' 1329 1273 184.43      
4 A' 898 860 159.10      
5 A' 669 641 70.04      
6 A" 612 586 96.72      

Unscaled Zero Point Vibrational Energy (zpe) 4567.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 4373.8 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 B1B95/6-31G(2df,p)
ABC
3.17895 0.43018 0.37890

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.751 -0.136 0.000
O2 0.889 -0.571 0.000
N3 0.000 0.512 0.000
O4 -1.107 0.140 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96561.86672.8714
O20.96561.40102.1190
N31.86671.40101.1682
O42.87142.11901.1682

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 102.585 O2 N3 O4 110.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.321      
2 O -0.371      
3 N 0.225      
4 O -0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.068 0.444 0.000 2.115
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.963 0.509 0.000
y 0.509 -17.592 0.000
z 0.000 0.000 -15.574
Traceless
 xyz
x 3.620 0.509 0.000
y 0.509 -3.324 0.000
z 0.000 0.000 -0.296
Polar
3z2-r2-0.592
x2-y24.629
xy0.509
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.705 -0.410 0.000
y -0.410 1.988 0.000
z 0.000 0.000 1.463


<r2> (average value of r2) Å2
<r2> 33.416
(<r2>)1/2 5.781