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

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-739.121844
Energy at 298.15K-739.124643
HF Energy-738.354330
Nuclear repulsion energy231.882493
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/6-311G*
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' 1951 1813 520.90      
2 A' 1480 1375 331.48      
3 A' 958 890 279.62      
4 A' 910 845 37.43      
5 A' 742 690 18.89      
6 A' 520 483 0.39      
7 A' 298 277 0.21      
8 A" 830 771 23.04      
9 A" 124 115 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 3905.7 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3628.8 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/6-311G*
ABC
0.43003 0.09467 0.07759

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.604 0.289 0.000
O2 0.000 0.787 0.000
N3 0.943 -0.257 0.000
O4 0.551 -1.364 0.000
O5 2.031 0.187 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.67922.60492.71573.6361
O21.67921.40702.22062.1180
N32.60491.40701.17491.1745
O42.71572.22061.17492.1438
O53.63612.11801.17452.1438

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 114.855 O2 N3 O4 118.373
O2 N3 O5 109.929 O4 N3 O5 131.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability