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

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-147.128817
Energy at 298.15K-147.128632
HF Energy-146.648433
Nuclear repulsion energy51.656090
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/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 1467 1413        
2 A1 1057 1018        
3 B2 970 934        

Unscaled Zero Point Vibrational Energy (zpe) 1747.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1682.2 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 MP4/TZVP
ABC
1.41948 1.30488 0.67988

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.868
N2 0.000 0.651 -0.372
N3 0.000 -0.651 -0.372

Atom - Atom Distances (Å)
  C1 N2 N3
C11.40071.4007
N21.40071.3024
N31.40071.3024

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 62.296 C1 N3 N2 62.296
N2 C1 N3 55.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability