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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-147.067404
Energy at 298.15K-147.067220
HF Energy-146.606940
Nuclear repulsion energy51.394216
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 MP4/6-31G*
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 1490 1422        
2 A1 1081 1032        
3 B2 976 932        

Unscaled Zero Point Vibrational Energy (zpe) 1773.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1693.1 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 MP4/6-31G*
ABC
1.40659 1.29024 0.67295

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.873
N2 0.000 0.654 -0.374
N3 0.000 -0.654 -0.374

Atom - Atom Distances (Å)
  C1 N2 N3
C11.40831.4083
N21.40831.3083
N31.40831.3083

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 62.321 C1 N3 N2 62.321
N2 C1 N3 55.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability