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 C(CN)4 (tetracyanomethane)

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-408.362257
Energy at 298.15K-408.360720
HF Energy-407.019860
Nuclear repulsion energy319.998799
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 QCISD(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 2298 2205        
2 A1 582 559        
3 E 548 526        
3 E 548 525        
4 E 105 101        
4 E 105 101        
5 T1 314 302        
5 T1 314 302        
5 T1 314 301        
6 T2 2296 2202        
6 T2 2296 2202        
6 T2 2296 2202        
7 T2 1086 1042        
7 T2 1086 1042        
7 T2 1086 1042        
8 T2 543 521        
8 T2 543 521        
8 T2 543 521        
9 T2 141 135        
9 T2 141 135        
9 T2 140 135        

Unscaled Zero Point Vibrational Energy (zpe) 8663.0 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 8310.4 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 QCISD(T)/6-31G*
ABC
0.05013 0.05013 0.05013

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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
C11.49131.49131.49131.49132.66442.66442.66442.6644
C21.49132.43522.43522.43521.17323.46013.46013.4601
C31.49132.43522.43522.43523.46011.17323.46013.4601
C41.49132.43522.43522.43523.46013.46011.17323.4601
C51.49132.43522.43522.43523.46013.46013.46011.1732
N62.66441.17323.46013.46013.46014.35104.35104.3510
N72.66443.46011.17323.46013.46014.35104.35104.3510
N82.66443.46013.46011.17323.46014.35104.35104.3510
N92.66443.46013.46013.46011.17324.35104.35104.3510

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