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All results from a given calculation for C(CN)4 (tetracyanomethane)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-408.359640
Energy at 298.15K-408.358105
HF Energy-407.020672
Nuclear repulsion energy320.149616
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 CCSD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2304 2217        
2 E 105 101        
3 E 105 101        
3 T1 314 302        
4 T1 314 302        
4 T1 314 302        
5 T2 2302 2214        
5 T2 2302 2214        
5 T2 2302 2214        
6 T2 1088 1047        
6 T2 1088 1047        
6 T2 1088 1047        
7 T2 583 561        
7 T2 548 528        
7 T2 548 527        
8 T2 544 523        
8 T2 544 523        
8 T2 544 523        
9 T2 141 136        
9 T2 141 136        
9 T2 141 135        

Unscaled Zero Point Vibrational Energy (zpe) 8679.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8350.8 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 CCSD(T)/6-31G*
ABC
0.05017 0.05017 0.05017

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.861 0.861 0.861
C3 -0.861 -0.861 0.861
C4 -0.861 0.861 -0.861
C5 0.861 -0.861 -0.861
N6 1.538 1.538 1.538
N7 -1.538 -1.538 1.538
N8 -1.538 1.538 -1.538
N9 1.538 -1.538 -1.538

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C11.49091.49091.49091.49092.66352.66352.66352.6635
C21.49092.43472.43472.43471.17253.45903.45903.4590
C31.49092.43472.43472.43473.45901.17253.45903.4590
C41.49092.43472.43472.43473.45903.45901.17253.4590
C51.49092.43472.43472.43473.45903.45903.45901.1725
N62.66351.17253.45903.45903.45904.34944.34944.3494
N72.66353.45901.17253.45903.45904.34944.34944.3494
N82.66353.45903.45901.17253.45904.34944.34944.3494
N92.66353.45903.45903.45901.17254.34944.34944.3494

picture of tetracyanomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N6 180.000 C1 C3 N7 180.000
C1 C4 N8 180.000 C1 C5 N9 180.000
C2 C1 C3 109.471 C2 C1 C4 109.471
C2 C1 C5 109.471 C3 C1 C4 109.471
C3 C1 C5 109.471 C4 C1 C5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability