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All results from a given calculation for ClNO2 (Nitryl chloride)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-660.762730
Energy at 298.15K-660.764367
HF Energy-660.188952
Nuclear repulsion energy145.954498
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 MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1041 990 322.69      
2 A1 710 676 318.25      
3 A1 275 261 186.82      
4 B1 574 546 3.72      
5 B2 1763 1677 3.92      
6 B2 348 331 2.79      

Unscaled Zero Point Vibrational Energy (zpe) 2355.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2240.8 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 MP2/3-21G*
ABC
0.39381 0.15233 0.10984

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.343
N2 0.000 0.000 -0.657
O3 0.000 1.157 -1.140
O4 0.000 -1.157 -1.140

Atom - Atom Distances (Å)
  Cl1 N2 O3 O4
Cl12.00032.73912.7391
N22.00031.25341.2534
O32.73911.25342.3135
O42.73911.25342.3135

picture of Nitryl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 112.644 Cl1 N2 O4 112.644
O3 N2 O4 134.713
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability