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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-147.045588
Energy at 298.15K-147.045441
HF Energy-146.616971
Nuclear repulsion energy52.251613
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 MP3/6-31+G**
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 1689 1571 12.78      
2 A1 1181 1099 28.23      
3 B2 1083 1008 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 1976.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1838.9 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 MP3/6-31+G**
ABC
1.46760 1.32149 0.69536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
N2 0.000 0.640 -0.370
N3 0.000 -0.640 -0.370

Atom - Atom Distances (Å)
  C1 N2 N3
C11.38881.3888
N21.38881.2808
N31.38881.2808

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 62.539 C1 N3 N2 62.539
N2 C1 N3 54.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability