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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD(T)=FULL/6-31G*

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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-185.202851
Energy at 298.15K-185.201993
HF Energy-184.582383
Nuclear repulsion energy75.717175
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 QCISD(T)=FULL/6-31G*
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 2374 2374        
2 Σg 864 864        
3 Σu 2185 2185        
4 Πg 527 527        
4 Πg 527 527        
5 Πu 238 238        
5 Πu 238 238        

Unscaled Zero Point Vibrational Energy (zpe) 3476.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3476.2 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 QCISD(T)=FULL/6-31G*
B
0.15348

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.697
C2 0.000 0.000 -0.697
N3 0.000 0.000 1.872
N4 0.000 0.000 -1.872

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39351.17562.5691
C21.39352.56911.1756
N31.17562.56913.7448
N42.56911.17563.7448

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