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-664.914149
Energy at 298.15K-664.915626
HF Energy-664.674832
Nuclear repulsion energy152.111308
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' 1716 1716 233.67      
2 A' 866 866 2.10      
3 A' 649 649 58.27      
4 A' 436 436 75.36      
5 A' 242 242 0.32      
6 A" 402 402 1.36      

Unscaled Zero Point Vibrational Energy (zpe) 2155.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2155.1 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 B2PLYP=FULL/6-31G**
ABC
0.60567 0.14770 0.11874

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 -1.244 -0.291 0.000
O2 0.000 0.935 0.000
N3 1.333 0.455 0.000
O4 1.478 -0.715 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74692.68312.7549
O21.74691.41672.2155
N32.68311.41671.1799
O42.75492.21551.1799

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 115.626 O2 N3 O4 116.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability