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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-185.434738
Energy at 298.15K-185.433900
HF Energy-184.649159
Nuclear repulsion energy76.620647
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/aug-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 2393 2393        
2 Σg 869 869        
3 Σu 2197 2197        
4 Πg 523 523        
4 Πg 523 523        
5 Πu 239 239        
5 Πu 239 239        

Unscaled Zero Point Vibrational Energy (zpe) 3490.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3490.5 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/aug-cc-pVTZ
B
0.15703

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.690
C2 0.000 0.000 -0.690
N3 0.000 0.000 1.851
N4 0.000 0.000 -1.851

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38081.16022.5410
C21.38082.54101.1602
N31.16022.54103.7012
N42.54101.16023.7012

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