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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-183.018832
Energy at 298.15K-183.017834
HF Energy-182.896861
Nuclear repulsion energy73.662486
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/STO-3G
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 2297 2297 0.00      
2 Σg 834 834 0.00      
3 Σu 2111 2111 67.32      
4 Πg 554 554 0.00      
4 Πg 554 554 0.00      
5 Πu 234 234 10.64      
5 Πu 234 234 10.64      

Unscaled Zero Point Vibrational Energy (zpe) 3409.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3409.4 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/STO-3G
B
0.14574

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.709
C2 0.000 0.000 -0.709
N3 0.000 0.000 1.923
N4 0.000 0.000 -1.923

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.41751.21472.6322
C21.41752.63221.2147
N31.21472.63223.8468
N42.63221.21473.8468

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