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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-185.605946
Energy at 298.15K-185.605161
HF Energy-185.360759
Nuclear repulsion energy76.743588
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-pVTZ
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 2359 2255 0.00      
2 Σg 877 839 0.00      
3 Σu 2184 2087 2.39      
4 Πg 538 514 0.00      
4 Πg 538 514 0.00      
5 Πu 250 239 20.43      
5 Πu 250 239 20.43      

Unscaled Zero Point Vibrational Energy (zpe) 3497.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3342.8 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 B2PLYP=FULL/cc-pVTZ
B
0.15773

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.687
C2 0.000 0.000 -0.687
N3 0.000 0.000 1.847
N4 0.000 0.000 -1.847

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37401.16002.5341
C21.37402.53411.1600
N31.16002.53413.6941
N42.53411.16003.6941

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