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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-205.201579
Energy at 298.15K-205.203886
HF Energy-204.653663
Nuclear repulsion energy69.326694
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/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' 3786 3606 85.17      
2 A' 1679 1599 80.07      
3 A' 1299 1237 180.68      
4 A' 853 812 170.53      
5 A' 625 595 119.04      
6 A" 591 563 99.48      

Unscaled Zero Point Vibrational Energy (zpe) 4416.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 4206.6 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/cc-pVDZ
ABC
3.05811 0.41853 0.36815

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.758 -0.114 0.000
O2 -0.904 -0.579 0.000
N3 0.000 0.521 0.000
O4 1.124 0.138 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97301.86942.8931
O20.97301.42342.1506
N31.86941.42341.1870
O42.89312.15061.1870

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 100.856 O2 N3 O4 110.615
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability