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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-185.334495
Energy at 298.15K-185.333600
HF Energy-184.642651
Nuclear repulsion energy75.986300
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/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 2238 2133 0.00      
2 Σg 858 817 0.00      
3 Σu 2047 1951 11.65      
4 Πg 498 474 0.00      
4 Πg 498 474 0.00      
5 Πu 233 222 20.71      
5 Πu 233 222 20.71      

Unscaled Zero Point Vibrational Energy (zpe) 3302.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3146.5 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 MP2/aug-cc-pVTZ
B
0.15496

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.689
C2 0.000 0.000 -0.689
N3 0.000 0.000 1.865
N4 0.000 0.000 -1.865

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.37801.17582.5539
C21.37802.55391.1758
N31.17582.55393.7297
N42.55391.17583.7297

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