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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-205.791801
Energy at 298.15K-205.794085
HF Energy-205.791801
Nuclear repulsion energy69.698855
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 B3LYPultrafine/aug-cc-pVTZ
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' 3750 3628 77.19      
2 A' 1774 1717 180.72      
3 A' 1295 1253 178.09      
4 A' 811 785 133.80      
5 A' 610 591 152.65      
6 A" 580 561 98.49      

Unscaled Zero Point Vibrational Energy (zpe) 4410.0 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 4266.7 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 B3LYPultrafine/aug-cc-pVTZ
ABC
3.15497 0.41848 0.36947

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.769 -0.142 0.000
O2 0.897 -0.562 0.000
N3 0.000 0.493 0.000
O4 -1.118 0.148 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96741.87932.9012
O20.96741.38452.1362
N31.87931.38451.1700
O42.90122.13621.1700

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 104.685 O2 N3 O4 113.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability