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

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-204.897741
Energy at 298.15K-204.899912
HF Energy-204.513224
Nuclear repulsion energy67.218041
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 CCD/6-31G
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' 3637 3490 38.52      
2 A' 1631 1565 68.38      
3 A' 1283 1231 159.27      
4 A' 736 706 91.85      
5 A' 567 544 101.28      
6 A" 512 491 166.22      

Unscaled Zero Point Vibrational Energy (zpe) 4182.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4012.9 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 CCD/6-31G
ABC
2.85403 0.39098 0.34387

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.817 -0.235 0.000
O2 0.919 -0.632 0.000
N3 0.000 0.551 0.000
O4 -1.147 0.180 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98201.98012.9929
O20.98201.49842.2198
N31.98011.49841.2052
O42.99292.21981.2052

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 103.979 O2 N3 O4 109.905
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability