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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-184.648487
Energy at 298.15K-184.647873
HF Energy-184.648487
Nuclear repulsion energy77.970211
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/TZVP
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 2731 2482 0.00      
2 Σg 919 835 0.00      
3 Σu 2537 2305 3.59      
4 Πg 605 549 0.00      
4 Πg 605 549 0.00      
5 Πu 280 254 24.32      
5 Πu 280 254 24.32      

Unscaled Zero Point Vibrational Energy (zpe) 3977.6 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3614.1 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/TZVP
B
0.16130

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.696
C2 0.000 0.000 -0.696
N3 0.000 0.000 1.821
N4 0.000 0.000 -1.821

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39191.12522.5171
C21.39192.51711.1252
N31.12522.51713.6423
N42.51711.12523.6423

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