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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-205.201294
Energy at 298.15K-205.203581
HF Energy-204.644652
Nuclear repulsion energy69.286405
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/6-31+G**
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' 3816 3607 78.31      
2 A' 1759 1663 137.76      
3 A' 1329 1257 175.63      
4 A' 843 797 161.63      
5 A' 639 604 86.36      
6 A" 554 524 120.92      

Unscaled Zero Point Vibrational Energy (zpe) 4469.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4225.6 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 QCISD/6-31+G**
ABC
3.05728 0.41760 0.36741

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.771 -0.151 0.000
O2 0.901 -0.583 0.000
N3 0.000 0.524 0.000
O4 -1.123 0.143 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97081.89502.9087
O20.97081.42722.1506
N31.89501.42721.1855
O42.90872.15061.1855

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 102.755 O2 N3 O4 110.457
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability