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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: QCISD(T)/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)/aug-cc-pVTZ
 hartrees
Energy at 0K-185.366398
Energy at 298.15K-185.365479
HF Energy-184.647165
Nuclear repulsion energy76.191258
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)/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 2355 2277        
2 Σg 852 823        
3 Σu 2166 2095        
4 Πg 489 472        
4 Πg 489 472        
5 Πu 230 222        
5 Πu 230 222        

Unscaled Zero Point Vibrational Energy (zpe) 3404.9 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3291.8 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)/aug-cc-pVTZ
B
0.15528

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.695
C2 0.000 0.000 -0.695
N3 0.000 0.000 1.861
N4 0.000 0.000 -1.861

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39061.16542.5560
C21.39062.55601.1654
N31.16542.55603.7213
N42.55601.16543.7213

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