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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-205.173822
Energy at 298.15K-205.176134
HF Energy-204.630111
Nuclear repulsion energy69.286670
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 QCISD/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' 3707 3530 63.60      
2 A' 1770 1686 97.93      
3 A' 1353 1289 184.44      
4 A' 880 838 143.51      
5 A' 647 616 59.78      
6 A" 578 551 118.13      

Unscaled Zero Point Vibrational Energy (zpe) 4467.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4254.4 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 QCISD/6-31G*
ABC
3.03224 0.41940 0.36844

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.773 -0.136 0.000
O2 0.901 -0.578 0.000
N3 0.000 0.525 0.000
O4 -1.122 0.136 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97791.89212.9082
O20.97791.42412.1459
N31.89211.42411.1876
O42.90822.14591.1876

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 102.351 O2 N3 O4 110.168
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability