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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP3=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-185.281523
Energy at 298.15K-185.280778
HF Energy-184.630273
Nuclear repulsion energy76.755347
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=FULL/6-311G*
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 2540 2540 0.00      
2 Σg 888 888 0.00      
3 Σu 2339 2339 0.80      
4 Πg 555 555 0.00      
4 Πg 555 555 0.00      
5 Πu 259 259 18.57      
5 Πu 259 259 18.57      

Unscaled Zero Point Vibrational Energy (zpe) 3696.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3696.9 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=FULL/6-311G*
B
0.15719

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

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 1.848
N4 0.000 0.000 -1.848

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39061.15272.5433
C21.39062.54331.1527
N31.15272.54333.6960
N42.54331.15273.6960

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