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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-24.884600
Energy at 298.15K-24.884335
HF Energy-24.550868
Nuclear repulsion energy23.490110
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/CEP-121G
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 1159 1132 15.94      
2 A1 800 781 10.49      
3 B2 956 933 19.89      

Unscaled Zero Point Vibrational Energy (zpe) 1457.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1422.7 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/CEP-121G
ABC
1.21584 1.13884 0.58804

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.929
N2 0.000 0.704 -0.398
N3 0.000 -0.704 -0.398

Atom - Atom Distances (Å)
  C1 N2 N3
C11.50241.5024
N21.50241.4072
N31.50241.4072

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 62.074 C1 N3 N2 62.074
N2 C1 N3 55.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability