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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-408.285646
Energy at 298.15K-408.284299
HF Energy-407.039628
Nuclear repulsion energy322.187663
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 MP3/6-31+G**
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 2479 2307 0.00      
2 A1 597 555 0.00      
3 E 568 529 0.00      
3 E 568 529 0.00      
4 E 110 102 0.00      
4 E 110 102 0.00      
5 T1 323 300 0.00      
5 T1 323 300 0.00      
5 T1 323 300 0.00      
6 T2 2465 2294 7.87      
6 T2 2465 2294 7.87      
6 T2 2465 2294 7.87      
7 T2 1125 1047 43.77      
7 T2 1125 1047 43.77      
7 T2 1125 1047 43.77      
8 T2 563 524 0.00      
8 T2 563 524 0.00      
8 T2 563 524 0.00      
9 T2 145 135 13.68      
9 T2 145 135 13.68      
9 T2 145 135 13.68      

Unscaled Zero Point Vibrational Energy (zpe) 9147.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8511.3 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 MP3/6-31+G**
ABC
0.05074 0.05074 0.05074

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.860 0.860 0.860
C3 -0.860 -0.860 0.860
C4 -0.860 0.860 -0.860
C5 0.860 -0.860 -0.860
N6 1.527 1.527 1.527
N7 -1.527 -1.527 1.527
N8 -1.527 1.527 -1.527
N9 1.527 -1.527 -1.527

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C11.48871.48871.48871.48872.64542.64542.64542.6454
C21.48872.43112.43112.43111.15673.44103.44103.4410
C31.48872.43112.43112.43113.44101.15673.44103.4410
C41.48872.43112.43112.43113.44103.44101.15673.4410
C51.48872.43112.43112.43113.44103.44103.44101.1567
N62.64541.15673.44103.44103.44104.32004.32004.3200
N72.64543.44101.15673.44103.44104.32004.32004.3200
N82.64543.44103.44101.15673.44104.32004.32004.3200
N92.64543.44103.44103.44101.15674.32004.32004.3200

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