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: QCISD/6-31G

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 QCISD/6-31G
 hartrees
Energy at 0K-146.848549
Energy at 298.15K 
HF Energy-146.585201
Nuclear repulsion energy47.042255
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 QCISD/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 Σ 1512 1457 14.61      
2 Σ 1040 1002 0.16      
3 Π 295 284 0.81      
3 Π 295 284 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 1570.8 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1513.6 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 QCISD/6-31G
B
0.41024

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.317
N2 0.000 0.000 -0.073
N3 0.000 0.000 1.201

Atom - Atom Distances (Å)
  C1 N2 N3
C11.24392.5182
N21.24391.2743
N32.51821.2743

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