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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-30.864623
Energy at 298.15K-30.863683
HF Energy-30.280527
Nuclear repulsion energy35.481412
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/CEP-121G*
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 2177 2075 0.00      
2 Σg 835 796 0.00      
3 Σu 1990 1896 13.45      
4 Πg 490 467 0.00      
4 Πg 490 467 0.00      
5 Πu 228 217 15.79      
5 Πu 228 217 15.79      

Unscaled Zero Point Vibrational Energy (zpe) 3219.3 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3067.3 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/CEP-121G*
B
0.15068

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.699
C2 0.000 0.000 -0.699
N3 0.000 0.000 1.891
N4 0.000 0.000 -1.891

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.39751.19242.5899
C21.39752.58991.1924
N31.19242.58993.7823
N42.58991.19243.7823

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability