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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: HF/3-21G*

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 HF/3-21G*
 hartrees
Energy at 0K-183.562924
Energy at 298.15K-183.562630
HF Energy-183.562924
Nuclear repulsion energy77.821663
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 HF/3-21G*
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 2737 2471 0.00      
2 Σg 943 851 0.00      
3 Σu 2508 2263 2.37      
4 Πg 807 728 0.00      
4 Πg 807 728 0.00      
5 Πu 341 307 13.89      
5 Πu 341 307 13.89      

Unscaled Zero Point Vibrational Energy (zpe) 4241.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3828.0 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 HF/3-21G*
B
0.16173

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.684
C2 0.000 0.000 -0.684
N3 0.000 0.000 1.822
N4 0.000 0.000 -1.822

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.36781.13852.5063
C21.36782.50631.1385
N31.13852.50633.6448
N42.50631.13853.6448

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.428      
2 C 0.428      
3 N -0.428      
4 N -0.428      


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        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.983 0.000 0.000
y 0.000 -20.983 0.000
z 0.000 0.000 -31.121
Traceless
 xyz
x 5.069 0.000 0.000
y 0.000 5.069 0.000
z 0.000 0.000 -10.139
Polar
3z2-r2-20.277
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 1.566 0.000 0.000
y 0.000 1.566 0.000
z 0.000 0.000 6.413


<r2> (average value of r2) Å2
<r2> 67.324
(<r2>)1/2 8.205