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All results from a given calculation for CN2 (3H-Diazirin-3-ylidene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-147.169147
Energy at 298.15K-147.168981
HF Energy-146.664717
Nuclear repulsion energy51.860380
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/Def2TZVPP
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 1498 1425 13.62      
2 A1 1101 1048 11.57      
3 B2 1046 996 2.98      

Unscaled Zero Point Vibrational Energy (zpe) 1822.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1734.2 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/Def2TZVPP
ABC
1.42942 1.31773 0.68565

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
N2 0.000 0.645 -0.370
N3 0.000 -0.645 -0.370

Atom - Atom Distances (Å)
  C1 N2 N3
C11.39101.3910
N21.39101.2898
N31.39101.2898

picture of 3H-Diazirin-3-ylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 62.378 C1 N3 N2 62.378
N2 C1 N3 55.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability