return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-147.071666
Energy at 298.15K-147.071510
HF Energy-146.634248
Nuclear repulsion energy51.871572
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 CCD/aug-cc-pVDZ
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 1629 1571 13.12      
2 A1 1138 1098 25.22      
3 B2 1047 1010 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 1907.2 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1839.5 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 CCD/aug-cc-pVDZ
ABC
1.45535 1.29369 0.68488

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.872
N2 0.000 0.643 -0.374
N3 0.000 -0.643 -0.374

Atom - Atom Distances (Å)
  C1 N2 N3
C11.40171.4017
N21.40171.2862
N31.40171.2862

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 62.690 C1 N3 N2 62.690
N2 C1 N3 54.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability