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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-740.142547
Energy at 298.15K-740.137071
HF Energy-738.259940
Nuclear repulsion energy233.880742
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 HF/6-31G*
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' 1952 1839 646.68      
2 A' 1558 1468 379.56      
3 A' 1060 999 239.77      
4 A' 962 906 55.07      
5 A' 790 745 3.20      
6 A' 549 517 2.48      
7 A' 314 296 0.80      
8 A" 882 831 33.60      
9 A" 125 118 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 4096.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3859.6 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 MP2=FULL/6-31G*
ABC
0.38823 0.09032 0.07327

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.619 0.349 0.000
O2 0.000 0.871 0.000
N3 0.974 -0.331 0.000
O4 0.491 -1.432 0.000
O5 2.098 0.109 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.70142.68112.76083.7246
O21.70141.54712.35442.2318
N32.68111.54711.20251.2061
O42.76082.35441.20252.2259
O53.72462.23181.20612.2259

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 115.727 O2 N3 O4 118.612
O2 N3 O5 110.714 O4 N3 O5 130.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability