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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: B1B95/6-31G**

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 B1B95/6-31G**
 hartrees
Energy at 0K-147.391934
Energy at 298.15K 
HF Energy-147.391934
Nuclear repulsion energy48.589812
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 B1B95/6-31G**
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 1574 1503 0.15 43.90 0.30 0.46
2 Σ 1308 1249 14.04 14.47 0.36 0.53
3 Π 401 382 7.03 0.00 0.75 0.86
3 Π 401 382 7.03 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1841.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1758.4 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 B1B95/6-31G**
B
0.43691

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.287
N2 0.000 0.000 -0.051
N3 0.000 0.000 1.155

Atom - Atom Distances (Å)
  C1 N2 N3
C11.23582.4417
N21.23581.2059
N32.44171.2059

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 B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.052      
2 N 0.036      
3 N -0.088      


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 0.564 0.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.566 0.000 0.000
y 0.000 -15.566 0.000
z 0.000 0.000 -20.662
Traceless
 xyz
x 2.548 0.000 0.000
y 0.000 2.548 0.000
z 0.000 0.000 -5.096
Polar
3z2-r2-10.192
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 1.853 0.000 0.000
y 0.000 1.853 0.000
z 0.000 0.000 5.271


<r2> (average value of r2) Å2
<r2> 30.073
(<r2>)1/2 5.484