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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-185.378071
Energy at 298.15K-185.377140
HF Energy-184.642716
Nuclear repulsion energy75.829691
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 MP4/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 2227 2167        
2 Σg 839 817        
3 Σu 2039 1984        
4 Πg 489 476        
4 Πg 489 476        
5 Πu 227 221        
5 Πu 227 221        

Unscaled Zero Point Vibrational Energy (zpe) 3268.3 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 3180.7 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 MP4/aug-cc-pVTZ
B
0.15411

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.693
C2 0.000 0.000 -0.693
N3 0.000 0.000 1.869
N4 0.000 0.000 -1.869

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38631.17612.5624
C21.38632.56241.1761
N31.17612.56243.7385
N42.56241.17613.7385

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