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All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-185.238760
Energy at 298.15K-185.237846
HF Energy-184.598395
Nuclear repulsion energy74.968753
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=FULL/aug-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 2225 2170        
2 Σg 837 816        
3 Σu 2025 1975        
4 Πg 495 483        
4 Πg 495 483        
5 Πu 229 224        
5 Πu 229 224        

Unscaled Zero Point Vibrational Energy (zpe) 3268.1 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 3187.1 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=FULL/aug-cc-pVDZ
B
0.15073

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-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 1.890
N4 0.000 0.000 -1.890

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.40131.18952.5908
C21.40132.59081.1895
N31.18952.59083.7804
N42.59081.18953.7804

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