return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2N2 (Cyanogen)

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-183.953308
Energy at 298.15K-183.952844
HF Energy-183.559417
Nuclear repulsion energy76.442627
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/3-21G
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 2523 0.00      
2 Σg 885 885 0.00      
3 Σu 2315 2315 0.42      
4 Πg 710 710 0.00      
4 Πg 710 710 0.00      
5 Πu 302 302 11.80      
5 Πu 302 302 11.80      

Unscaled Zero Point Vibrational Energy (zpe) 3874.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3874.4 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/3-21G
B
0.15645

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.690
C2 0.000 0.000 -0.690
N3 0.000 0.000 1.854
N4 0.000 0.000 -1.854

Atom - Atom Distances (Å)
  C1 C2 N3 N4
C11.38081.16402.5448
C21.38082.54481.1640
N31.16402.54483.7088
N42.54481.16403.7088

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