return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-184.516222
Energy at 298.15K-184.515704
HF Energy-184.516222
Nuclear repulsion energy76.929738
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/SDD
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 2687 2419 0.00      
2 Σg 935 842 0.00      
3 Σu 2434 2191 13.51      
4 Πg 665 599 0.00      
4 Πg 665 599 0.00      
5 Πu 296 267 16.61      
5 Πu 296 267 16.61      

Unscaled Zero Point Vibrational Energy (zpe) 3989.1 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 3591.8 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 HF/SDD
B
0.15793

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.693
C2 0.000 0.000 -0.693
N3 0.000 0.000 1.844
N4 0.000 0.000 -1.844

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38661.15042.5370
C21.38662.53701.1504
N31.15042.53703.6875
N42.53701.15043.6875

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/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.013      
2 C -0.013      
3 N 0.013      
4 N 0.013      


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 -21.339 0.000 0.000
y 0.000 -21.339 0.000
z 0.000 0.000 -32.184
Traceless
 xyz
x 5.422 0.000 0.000
y 0.000 5.422 0.000
z 0.000 0.000 -10.845
Polar
3z2-r2-21.690
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 1.867 0.000 0.000
y 0.000 1.867 0.000
z 0.000 0.000 7.351


<r2> (average value of r2) Å2
<r2> 68.945
(<r2>)1/2 8.303