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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-739.223222
Energy at 298.15K-739.225653
HF Energy-738.289441
Nuclear repulsion energy224.137260
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 CCSD(T)/cc-pVDZ
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' 1821 1782        
2 A' 1343 1315        
3 A' 809 791        
4 A' 768 752        
5 A' 550 538        
6 A' 425 416        
7 A' 253 247        
8 A" 713 698        
9 A" 119 116        

Unscaled Zero Point Vibrational Energy (zpe) 3400.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3328.0 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 CCSD(T)/cc-pVDZ
ABC
0.39529 0.08922 0.07279

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.647 0.306 0.000
O2 0.000 0.856 0.000
N3 0.984 -0.296 0.000
O4 0.546 -1.410 0.000
O5 2.092 0.163 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.73622.69852.78483.7417
O21.73621.51462.33092.2038
N32.69851.51461.19711.1998
O42.78482.33091.19712.2057
O53.74172.20381.19982.2057

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 112.040 O2 N3 O4 118.068
O2 N3 O5 108.001 O4 N3 O5 133.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability