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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-660.685728
Energy at 298.15K-660.687281
HF Energy-660.230984
Nuclear repulsion energy150.318290
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1547 1439 168.18      
2 A' 889 827 56.31      
3 A' 679 632 6.74      
4 A' 644 600 130.96      
5 A' 267 248 0.02      
6 A" 292 271 2.74      

Unscaled Zero Point Vibrational Energy (zpe) 2158.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2008.4 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 CID/3-21G*
ABC
0.57548 0.14689 0.11702

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.249 -0.222 0.000
O2 0.000 0.968 0.000
N3 1.403 0.369 0.000
O4 1.428 -0.818 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72582.71732.7426
O21.72581.52552.2867
N32.71731.52551.1870
O42.74262.28671.1870

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 113.245 O2 N3 O4 114.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability