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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-146.787586
Energy at 298.15K-146.787304
HF Energy-146.457548
Nuclear repulsion energy49.035363
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=FULL/6-31G
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 1157 1099 11.80      
2 A1 803 763 8.57      
3 B2 907 861 12.26      

Unscaled Zero Point Vibrational Energy (zpe) 1433.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1362.0 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=FULL/6-31G
ABC
1.27575 1.18025 0.61307

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.913
N2 0.000 0.687 -0.391
N3 0.000 -0.687 -0.391

Atom - Atom Distances (Å)
  C1 N2 N3
C11.47381.4738
N21.47381.3738
N31.47381.3738

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 62.221 C1 N3 N2 62.221
N2 C1 N3 55.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability