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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-185.379922
Energy at 298.15K-185.379102
HF Energy-184.642737
Nuclear repulsion energy76.313094
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 MP2=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 2275 2159 0.00      
2 Σg 871 827 0.00      
3 Σu 2077 1972 11.98      
4 Πg 523 496 0.00      
4 Πg 523 496 0.00      
5 Πu 245 233 19.93      
5 Πu 245 233 19.93      

Unscaled Zero Point Vibrational Energy (zpe) 3379.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3208.3 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 MP2=FULL/cc-pVTZ
B
0.15635

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.685
C2 0.000 0.000 -0.685
N3 0.000 0.000 1.857
N4 0.000 0.000 -1.857

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37051.17152.5420
C21.37052.54201.1715
N31.17152.54203.7135
N42.54201.17153.7135

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