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: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-146.639242
Energy at 298.15K 
HF Energy-146.639242
Nuclear repulsion energy48.729012
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 SVWN/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 1628 1611 7.10 6.48 0.30 0.47
2 Σ 1291 1278 13.07 35.93 0.40 0.57
3 Π 399 395 10.59 0.51 0.75 0.86
3 Π 399 395 10.59 0.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1858.7 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1839.4 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 SVWN/6-311G**
B
0.43863

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.290
N2 0.000 0.000 -0.041
N3 0.000 0.000 1.147

Atom - Atom Distances (Å)
  C1 N2 N3
C11.24902.4375
N21.24901.1886
N32.43751.1886

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
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.009      
2 N 0.061      
3 N -0.052      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.780 0.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.924 0.000 0.000
y 0.000 -15.924 0.000
z 0.000 0.000 -21.420
Traceless
 xyz
x 2.748 0.000 0.000
y 0.000 2.748 0.000
z 0.000 0.000 -5.496
Polar
3z2-r2-10.991
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.083 0.000 0.000
y 0.000 2.083 0.000
z 0.000 0.000 5.584


<r2> (average value of r2) Å2
<r2> 30.304
(<r2>)1/2 5.505