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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-185.505655
Energy at 298.15K 
HF Energy-185.301439
Nuclear repulsion energy76.094496
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=FULLultrafine/6-31+G**
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 2355 2355 0.00      
2 Σg 880 880 0.00      
3 Σu 2182 2182 1.42      
4 Πg 561 561 0.00      
4 Πg 561 561 0.00      
5 Πu 248 248 18.13      
5 Πu 248 248 18.13      

Unscaled Zero Point Vibrational Energy (zpe) 3516.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3516.4 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=FULLultrafine/6-31+G**
B
0.15522

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.691
C2 0.000 0.000 -0.691
N3 0.000 0.000 1.863
N4 0.000 0.000 -1.863

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38141.17182.5532
C21.38142.55321.1718
N31.17182.55323.7250
N42.55321.17183.7250

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