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

using model chemistry: MP3=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-147.145878
Energy at 298.15K-147.145732
HF Energy-146.654159
Nuclear repulsion energy52.635164
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=FULL/TZVP
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 1687 1575 12.23      
2 A1 1176 1098 27.33      
3 B2 1085 1013 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 1973.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1842.9 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=FULL/TZVP
ABC
1.49267 1.33764 0.70546

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.857
N2 0.000 0.635 -0.367
N3 0.000 -0.635 -0.367

Atom - Atom Distances (Å)
  C1 N2 N3
C11.37971.3797
N21.37971.2700
N31.37971.2700

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 62.595 C1 N3 N2 62.595
N2 C1 N3 54.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability