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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-205.189217
Energy at 298.15K-205.191544
HF Energy-204.647055
Nuclear repulsion energy69.837070
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/6-31+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' 3857 3634 84.53      
2 A' 1800 1696 116.31      
3 A' 1363 1284 191.66      
4 A' 897 845 205.30      
5 A' 681 642 65.97      
6 A" 556 524 126.23      

Unscaled Zero Point Vibrational Energy (zpe) 4576.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4312.3 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/6-31+G**
ABC
3.10729 0.42549 0.37425

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.764 -0.136 0.000
O2 0.896 -0.566 0.000
N3 0.000 0.518 0.000
O4 -1.117 0.130 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96851.88142.8932
O20.96851.40662.1302
N31.88141.40661.1822
O42.89322.13021.1822

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 103.222 O2 N3 O4 110.447
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability