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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: BLYP/STO-3G

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 BLYP/STO-3G
 hartrees
Energy at 0K-183.197112
Energy at 298.15K-183.196054
HF Energy-183.197112
Nuclear repulsion energy73.315235
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 BLYP/STO-3G
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 2227 2061 0.00      
2 Σg 824 763 0.00      
3 Σu 2087 1931 63.64      
4 Πg 537 497 0.00      
4 Πg 537 497 0.00      
5 Πu 222 206 9.09      
5 Πu 222 206 9.09      

Unscaled Zero Point Vibrational Energy (zpe) 3328.6 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3079.7 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 BLYP/STO-3G
B
0.14471

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.706
C2 0.000 0.000 -0.706
N3 0.000 0.000 1.932
N4 0.000 0.000 -1.932

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.41241.22572.6381
C21.41242.63811.2257
N31.22572.63813.8637
N42.63811.22573.8637

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 BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.094      
2 C 0.094      
3 N -0.094      
4 N -0.094      


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 -19.138 0.000 0.000
y 0.000 -19.138 0.000
z 0.000 0.000 -26.838
Traceless
 xyz
x 3.850 0.000 0.000
y 0.000 3.850 0.000
z 0.000 0.000 -7.700
Polar
3z2-r2-15.400
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 0.822 0.000 0.000
y 0.000 0.822 0.000
z 0.000 0.000 5.488


<r2> (average value of r2) Å2
<r2> 71.791
(<r2>)1/2 8.473