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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-205.260921
Energy at 298.15K-205.263257
HF Energy-204.686167
Nuclear repulsion energy69.742929
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 MP2/6-311G*
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' 3794 3606 67.87      
2 A' 1695 1611 75.87      
3 A' 1338 1271 211.65      
4 A' 867 824 180.78      
5 A' 645 613 118.52      
6 A" 618 587 130.51      

Unscaled Zero Point Vibrational Energy (zpe) 4478.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4256.0 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 MP2/6-311G*
ABC
3.13498 0.42223 0.37211

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.739 -0.096 0.000
O2 0.883 -0.544 0.000
N3 0.000 0.531 0.000
O4 -1.101 0.092 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96561.84832.8458
O20.96561.39102.0834
N31.84831.39101.1851
O42.84582.08341.1851

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 101.795 O2 N3 O4 107.679
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability