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: B2PLYP=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 B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-664.732767
Energy at 298.15K-664.733859
HF Energy-664.558471
Nuclear repulsion energy143.902026
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 B2PLYP=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' 1530 1530 235.98      
2 A' 769 769 0.94      
3 A' 571 571 22.66      
4 A' 275 275 74.08      
5 A' 174 174 3.31      
6 A" 370 370 1.90      

Unscaled Zero Point Vibrational Energy (zpe) 1843.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1843.8 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 B2PLYP=FULL/6-31G
ABC
0.56833 0.12780 0.10434

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.335 -0.336 0.000
O2 0.000 0.974 0.000
N3 1.407 0.495 0.000
O4 1.607 -0.693 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.87062.86512.9637
O21.87061.48582.3153
N32.86511.48581.2050
O42.96372.31531.2050

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 116.753 O2 N3 O4 118.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability