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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-185.174326
Energy at 298.15K-185.173472
HF Energy-184.591457
Nuclear repulsion energy75.134511
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-pVDZ
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 2241 2130 0.00      
2 Σg 861 818 0.00      
3 Σu 2037 1936 13.72      
4 Πg 518 492 0.00      
4 Πg 518 492 0.00      
5 Πu 238 226 16.08      
5 Πu 238 226 16.08      

Unscaled Zero Point Vibrational Energy (zpe) 3325.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3160.6 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-pVDZ
B
0.15159

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.696
C2 0.000 0.000 -0.696
N3 0.000 0.000 1.886
N4 0.000 0.000 -1.886

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39111.19032.5813
C21.39112.58131.1903
N31.19032.58133.7716
N42.58131.19033.7716

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability