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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-664.144971
Energy at 298.15K-664.146992
HF Energy-663.471155
Nuclear repulsion energy155.639330
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1412 1325 368.36      
2 A1 834 783 239.92      
3 A1 414 389 48.90      
4 B1 693 650 9.21      
5 B2 1878 1763 405.67      
6 B2 442 415 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 2836.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2661.9 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 MP3/6-31G*
ABC
0.44538 0.17506 0.12567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.250
N2 0.000 0.000 -0.579
O3 0.000 1.088 -1.075
O4 0.000 -1.088 -1.075

Atom - Atom Distances (Å)
  Cl1 N2 O3 O4
Cl11.82882.56712.5671
N21.82881.19571.1957
O32.56711.19572.1755
O42.56711.19572.1755

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 114.532 Cl1 N2 O4 114.532
O3 N2 O4 130.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability