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All results from a given calculation for ClONO2 (Chlorine nitrate)

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 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-735.140717
Energy at 298.15K-735.143220
HF Energy-734.581077
Nuclear repulsion energy222.989945
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' 1543 1436 202.90      
2 A' 1169 1088 274.63      
3 A' 875 814 103.77      
4 A' 820 763 78.47      
5 A' 650 605 5.30      
6 A' 454 422 0.19      
7 A' 266 248 0.18      
8 A" 678 631 19.89      
9 A" 107 100 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 3280.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3052.8 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
0.38542 0.08948 0.07262

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 -1.626 0.342 0.000
O2 0.000 0.869 0.000
N3 0.968 -0.308 0.000
O4 0.485 -1.437 0.000
O5 2.124 0.112 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.70932.67402.76013.7569
O21.70931.52392.35572.2547
N32.67401.52391.22711.2301
O42.76012.35571.22712.2546
O53.75692.25471.23012.2546

picture of Chlorine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 111.462 O2 N3 O4 117.408
O2 N3 O5 109.449 O4 N3 O5 133.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability