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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: G3B3

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 G3B3
 hartrees
Energy at 0K-185.573571
Energy at 298.15K-185.568824
HF Energy-185.654610
Nuclear repulsion energy76.459187
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 B3LYP/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 Σg 2443 2346 0.00      
2 Σg 892 857 0.00      
3 Σu 2276 2186 0.01      
4 Πg 564 542 0.00      
4 Πg 564 542 0.00      
5 Πu 255 245 19.36      
5 Πu 255 245 19.36      

Unscaled Zero Point Vibrational Energy (zpe) 3625.0 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 3481.0 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 B3LYP/6-31G*
B
0.15655

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.690
C2 0.000 0.000 -0.690
N3 0.000 0.000 1.854
N4 0.000 0.000 -1.854

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38021.16372.5440
C21.38022.54401.1637
N31.16372.54403.7077
N42.54401.16373.7077

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 B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.419      
2 C 0.419      
3 N -0.419      
4 N -0.419      


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 0.000 0.000 0.000 0.000
AIM        
ESP 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 68.501
(<r2>)1/2 8.277