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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: CCSD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at CCSD(T)/6-311G*
 hartrees
Energy at 0K-664.297906
Energy at 298.15K-664.299376
HF Energy-663.533617
Nuclear repulsion energy151.813696
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)/6-311G*
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' 1725 1660        
2 A' 866 833        
3 A' 627 604        
4 A' 456 439        
5 A' 245 235        
6 A" 381 367        

Unscaled Zero Point Vibrational Energy (zpe) 2149.7 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2069.3 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 CCSD(T)/6-311G*
ABC
0.60994 0.14598 0.11779

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.250 -0.312 0.000
O2 0.000 0.935 0.000
N3 1.329 0.475 0.000
O4 1.493 -0.686 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.76582.69682.7689
O21.76581.40652.2038
N32.69681.40651.1721
O42.76892.20381.1721

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 115.984 O2 N3 O4 117.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability