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 CNN (Diazocarbene)

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-147.363463
Energy at 298.15K 
HF Energy-147.214353
Nuclear repulsion energy48.567689
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 B2PLYP=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1492 1492 1.38 70.81 0.30 0.46
2 Σ 1240 1240 14.24 2.49 0.54 0.70
3 Π 400 400 6.11 0.02 0.75 0.86
3 Π 400 400 6.11 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1765.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1765.8 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 B2PLYP=FULL/6-311G*
B
0.43666

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.286
N2 0.000 0.000 -0.054
N3 0.000 0.000 1.156

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23252.4422
N21.23251.2097
N32.44221.2097

picture of Diazocarbene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability