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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-185.508156
Energy at 298.15K-185.507368
HF Energy-185.310448
Nuclear repulsion energy75.946191
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 B2PLYP=FULL/cc-pVDZ
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 2357 2259 0.00      
2 Σg 880 843 0.00      
3 Σu 2173 2083 1.84      
4 Πg 539 517 0.00      
4 Πg 539 517 0.00      
5 Πu 249 239 16.42      
5 Πu 249 239 16.42      

Unscaled Zero Point Vibrational Energy (zpe) 3493.2 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3348.3 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 B2PLYP=FULL/cc-pVDZ
B
0.15456

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

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 1.866
N4 0.000 0.000 -1.866

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38591.17332.5592
C21.38592.55921.1733
N31.17332.55923.7325
N42.55921.17333.7325

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