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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-739.160893
Energy at 298.15K-739.163333
HF Energy-738.243372
Nuclear repulsion energy224.547507
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)/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' 1793 1725        
2 A' 1331 1280        
3 A' 800 770        
4 A' 784 754        
5 A' 570 548        
6 A' 436 420        
7 A' 257 247        
8 A" 700 674        
9 A" 124 119        

Unscaled Zero Point Vibrational Energy (zpe) 3396.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3267.9 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)/6-31G*
ABC
0.39305 0.09015 0.07333

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.634 0.313 0.000
O2 0.000 0.853 0.000
N3 0.971 -0.294 0.000
O4 0.529 -1.418 0.000
O5 2.093 0.157 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.72072.67462.77003.7301
O21.72071.50302.33152.2058
N32.67461.50301.20731.2095
O42.77002.33151.20732.2195
O53.73012.20581.20952.2195

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 111.954 O2 N3 O4 118.282
O2 N3 O5 108.342 O4 N3 O5 133.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability