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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*
 hartrees
Energy at 0K-184.424778
Energy at 298.15K 
HF Energy-184.273842
Nuclear repulsion energy76.218134
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/3-21G*
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 2364 2364 0.00      
2 Σg 878 878 0.00      
3 Σu 2154 2154 2.93      
4 Πg 771 771 0.00      
4 Πg 771 771 0.00      
5 Πu 314 314 10.70      
5 Πu 314 314 10.70      

Unscaled Zero Point Vibrational Energy (zpe) 3783.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3783.3 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=FULLultrafine/3-21G*
B
0.15614

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.683
C2 0.000 0.000 -0.683
N3 0.000 0.000 1.859
N4 0.000 0.000 -1.859

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.36681.17532.5421
C21.36682.54211.1753
N31.17532.54213.7175
N42.54211.17533.7175

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