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

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-146.051698
Energy at 298.15K-146.051235
HF Energy-145.688846
Nuclear repulsion energy47.216835
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 MP4=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 936 916        
2 A1 678 663        
3 B2 644 630        

Unscaled Zero Point Vibrational Energy (zpe) 1128.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1104.6 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 MP4=FULL/3-21G
ABC
1.18277 1.09541 0.56871

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.947
N2 0.000 0.713 -0.406
N3 0.000 -0.713 -0.406

Atom - Atom Distances (Å)
  C1 N2 N3
C11.53001.5300
N21.53001.4268
N31.53001.4268

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 62.208 C1 N3 N2 62.208
N2 C1 N3 55.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability