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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP3/TZVP

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 MP3/TZVP
 hartrees
Energy at 0K-185.216967
Energy at 298.15K-185.216088
HF Energy-184.645422
Nuclear repulsion energy76.954274
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 MP3/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 2549 2384 0.00      
2 Σg 890 832 0.00      
3 Σu 2358 2205 0.49      
4 Πg 491 459 0.00      
4 Πg 491 459 0.00      
5 Πu 240 225 19.02      
5 Πu 240 225 19.02      

Unscaled Zero Point Vibrational Energy (zpe) 3629.2 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3394.0 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 MP3/TZVP
B
0.15798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.694
C2 0.000 0.000 -0.694
N3 0.000 0.000 1.843
N4 0.000 0.000 -1.843

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38771.14942.5371
C21.38772.53711.1494
N31.14942.53713.6865
N42.53711.14943.6865

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