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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: LSDA/6-31+G**

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 LSDA/6-31+G**
 hartrees
Energy at 0K-184.596740
Energy at 298.15K-184.595970
HF Energy-184.596740
Nuclear repulsion energy76.381084
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 LSDA/6-31+G**
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 2389 2354 0.00      
2 Σg 898 885 0.00      
3 Σu 2217 2183 0.06      
4 Πg 568 559 0.00      
4 Πg 568 559 0.00      
5 Πu 243 239 18.49      
5 Πu 243 239 18.49      

Unscaled Zero Point Vibrational Energy (zpe) 3562.3 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3508.8 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 LSDA/6-31+G**
B
0.15667

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

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 1.855
N4 0.000 0.000 -1.855

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.36801.17102.5390
C21.36802.53901.1710
N31.17102.53903.7100
N42.53901.17103.7100

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 LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.527      
2 C 0.527      
3 N -0.527      
4 N -0.527      


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 -21.089 0.000 0.000
y 0.000 -21.089 0.000
z 0.000 0.000 -30.177
Traceless
 xyz
x 4.544 0.000 0.000
y 0.000 4.544 0.000
z 0.000 0.000 -9.087
Polar
3z2-r2-18.175
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 2.486 0.000 0.000
y 0.000 2.486 0.000
z 0.000 0.000 8.778


<r2> (average value of r2) Å2
<r2> 68.853
(<r2>)1/2 8.298