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=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-664.163867
Energy at 298.15K-664.165487
HF Energy-663.461027
Nuclear repulsion energy153.281913
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=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' 1780 1690 205.50      
2 A' 898 853 18.04      
3 A' 682 647 84.51      
4 A' 603 573 73.52      
5 A' 272 258 0.00      
6 A" 365 347 1.78      

Unscaled Zero Point Vibrational Energy (zpe) 2299.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 2184.1 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=FULL/6-31G*
ABC
0.60721 0.15140 0.12118

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.229 -0.281 0.000
O2 0.000 0.933 0.000
N3 1.328 0.446 0.000
O4 1.450 -0.726 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72822.65902.7166
O21.72821.41492.2040
N32.65901.41491.1781
O42.71662.20401.1781

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 115.188 O2 N3 O4 116.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability