return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP
 hartrees
Energy at 0K-664.406494
Energy at 298.15K-664.407946
HF Energy-663.555203
Nuclear repulsion energy151.762417
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)=FULL/TZVP
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' 1718 1642        
2 A' 864 826        
3 A' 629 601        
4 A' 456 436        
5 A' 250 239        
6 A" 350 335        

Unscaled Zero Point Vibrational Energy (zpe) 2132.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2039.0 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)=FULL/TZVP
ABC
0.60680 0.14646 0.11798

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.250 -0.276 0.000
O2 0.000 0.939 0.000
N3 1.357 0.432 0.000
O4 1.469 -0.731 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74292.70202.7575
O21.74291.44892.2237
N32.70201.44891.1676
O42.75752.22371.1676

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 115.370 O2 N3 O4 115.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability