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

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-739.148978
Energy at 298.15K-739.151362
HF Energy-738.239937
Nuclear repulsion energy224.319674
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 MP2=FULL/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' 1969 1840 156.83      
2 A' 1324 1237 220.46      
3 A' 800 747 22.64      
4 A' 763 713 170.27      
5 A' 531 496 84.36      
6 A' 397 371 87.52      
7 A' 252 235 0.41      
8 A" 697 651 10.19      
9 A" 130 121 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 3431.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3206.3 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 111.159 O2 N3 O4 117.249
O2 N3 O5 107.671 O4 N3 O5 135.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability