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

using model chemistry: B1B95/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 B1B95/cc-pVDZ
 hartrees
Energy at 0K-205.660755
Energy at 298.15K-205.663093
Nuclear repulsion energy70.144709
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/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' 3770 3624 79.63      
2 A' 1832 1761 149.47      
3 A' 1306 1256 184.56      
4 A' 879 845 151.45      
5 A' 653 627 81.71      
6 A" 601 578 96.38      

Unscaled Zero Point Vibrational Energy (zpe) 4520.5 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4345.1 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/cc-pVDZ
ABC
3.15667 0.42760 0.37659

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.754 -0.137 0.000
O2 0.890 -0.578 0.000
N3 0.000 0.514 0.000
O4 -1.109 0.145 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97081.87102.8771
O20.97081.40842.1254
N31.87101.40841.1686
O42.87712.12541.1686

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 102.132 O2 N3 O4 110.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.167      
2 O -0.166      
3 N 0.129      
4 O -0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.044 0.571 0.000 2.122
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.235 0.581 0.000
y 0.581 -17.696 0.000
z 0.000 0.000 -15.452
Traceless
 xyz
x 3.339 0.581 0.000
y 0.581 -3.353 0.000
z 0.000 0.000 0.013
Polar
3z2-r20.027
x2-y24.461
xy0.581
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.626 -0.424 0.000
y -0.424 1.684 0.000
z 0.000 0.000 1.036


<r2> (average value of r2) Å2
<r2> 33.613
(<r2>)1/2 5.798