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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP3/cc-pVDZ

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 MP3/cc-pVDZ
 hartrees
Energy at 0K-185.152284
Energy at 298.15K-185.151467
HF Energy-184.601927
Nuclear repulsion energy76.021174
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 MP3/cc-pVDZ
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 2523 2391 0.00      
2 Σg 887 841 0.00      
3 Σu 2327 2206 0.55      
4 Πg 523 496 0.00      
4 Πg 523 496 0.00      
5 Πu 246 233 17.14      
5 Πu 246 233 17.14      

Unscaled Zero Point Vibrational Energy (zpe) 3637.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3447.6 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 MP3/cc-pVDZ
B
0.15424

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.701
C2 0.000 0.000 -0.701
N3 0.000 0.000 1.866
N4 0.000 0.000 -1.866

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.40261.16442.5670
C21.40262.56701.1644
N31.16442.56703.7315
N42.56701.16443.7315

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