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All results from a given calculation for C2N2 (Cyanogen)

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 D*H 1Σg
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-184.640816
Energy at 298.15K-184.640092
HF Energy-184.640816
Nuclear repulsion energy76.960375
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 Σg 2396 2371 0.00      
2 Σg 899 889 0.00      
3 Σu 2217 2194 0.30      
4 Πg 572 566 0.00      
4 Πg 572 566 0.00      
5 Πu 254 252 18.99      
5 Πu 254 252 18.99      

Unscaled Zero Point Vibrational Energy (zpe) 3582.2 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 3545.0 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
0.15897

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.680
C2 0.000 0.000 -0.680
N3 0.000 0.000 1.841
N4 0.000 0.000 -1.841

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.36031.16112.5214
C21.36032.52141.1611
N31.16112.52143.6824
N42.52141.16113.6824

picture of Cyanogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 180.000 C2 C1 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 0.156      
2 C 0.156      
3 N -0.156      
4 N -0.156      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.858 0.000 0.000
y 0.000 -20.858 0.000
z 0.000 0.000 -29.652
Traceless
 xyz
x 4.397 0.000 0.000
y 0.000 4.397 0.000
z 0.000 0.000 -8.794
Polar
3z2-r2-17.589
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 2.217 0.000 0.000
y 0.000 2.217 0.000
z 0.000 0.000 7.836


<r2> (average value of r2) Å2
<r2> 67.871
(<r2>)1/2 8.238