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

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-205.656363
Energy at 298.15K-205.658714
Nuclear repulsion energy70.236847
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 mPW1PW91/6-31+G**
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' 3823 3638 93.74      
2 A' 1825 1737 170.93      
3 A' 1328 1264 199.89      
4 A' 892 849 194.76      
5 A' 674 641 82.44      
6 A" 604 575 121.07      

Unscaled Zero Point Vibrational Energy (zpe) 4573.0 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 4352.5 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 mPW1PW91/6-31+G**
ABC
3.19480 0.42845 0.37779

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.760 -0.136 0.000
O2 0.892 -0.565 0.000
N3 0.000 0.510 0.000
O4 -1.112 0.136 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96861.87482.8848
O20.96861.39702.1229
N31.87481.39701.1733
O42.88482.12291.1733

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 103.354 O2 N3 O4 111.063
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.362      
2 O -0.203      
3 N -0.152      
4 O -0.007      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.269 0.624 0.000 2.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.346 0.581 0.000
y 0.581 -18.626 0.000
z 0.000 0.000 -16.224
Traceless
 xyz
x 4.079 0.581 0.000
y 0.581 -3.841 0.000
z 0.000 0.000 -0.238
Polar
3z2-r2-0.476
x2-y25.280
xy0.581
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 33.930
(<r2>)1/2 5.825