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)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-664.175662
Energy at 298.15K-664.177169
HF Energy-663.457229
Nuclear repulsion energy151.832438
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' 1717 1629        
2 A' 862 817        
3 A' 641 608        
4 A' 501 475        
5 A' 253 240        
6 A" 369 350        

Unscaled Zero Point Vibrational Energy (zpe) 2170.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2059.0 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)/6-31G**
ABC
0.59407 0.14875 0.11896

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 -1.241 -0.280 0.000
O2 0.000 0.946 0.000
N3 1.345 0.442 0.000
O4 1.459 -0.737 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74472.68472.7384
O21.74471.43672.2282
N32.68471.43671.1846
O42.73842.22821.1846

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 114.756 O2 N3 O4 116.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability