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

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-739.174274
Energy at 298.15K-739.176893
HF Energy-738.298255
Nuclear repulsion energy227.400282
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/cc-pVDZ
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' 1934 1850 377.82      
2 A' 1418 1357 273.23      
3 A' 859 821 243.06      
4 A' 833 797 1.15      
5 A' 641 614 57.51      
6 A' 473 453 4.74      
7 A' 276 264 0.04      
8 A" 768 734 18.53      
9 A" 118 113 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 3659.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3501.4 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 CCD/cc-pVDZ
ABC
0.41034 0.09153 0.07483

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.632 0.284 0.000
O2 0.000 0.826 0.000
N3 0.968 -0.270 0.000
O4 0.556 -1.383 0.000
O5 2.065 0.190 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.71962.65792.75053.6978
O21.71961.46202.27822.1607
N32.65791.46201.18721.1893
O42.75052.27821.18722.1795
O53.69782.16071.18932.1795

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 113.065 O2 N3 O4 118.252
O2 N3 O5 108.732 O4 N3 O5 133.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability