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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-407.772164
Energy at 298.15K-407.770484
HF Energy-406.796805
Nuclear repulsion energy315.630629
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 MP2/6-31G
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 2060 1971 0.00      
2 A1 564 539 0.00      
3 E 522 499 0.00      
3 E 522 499 0.00      
4 E 104 100 0.00      
4 E 104 100 0.00      
5 T1 301 288 0.00      
5 T1 301 288 0.00      
5 T1 301 288 0.00      
6 T2 2064 1975 30.97      
6 T2 2064 1975 30.97      
6 T2 2064 1975 30.97      
7 T2 1031 986 31.88      
7 T2 1031 986 31.88      
7 T2 1031 986 31.88      
8 T2 537 514 1.05      
8 T2 537 514 1.05      
8 T2 537 514 1.05      
9 T2 135 129 10.39      
9 T2 135 129 10.39      
9 T2 135 129 10.39      

Unscaled Zero Point Vibrational Energy (zpe) 8040.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 7692.8 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 MP2/6-31G
ABC
0.04888 0.04888 0.04888

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.866 0.866 0.866
C3 -0.866 -0.866 0.866
C4 -0.866 0.866 -0.866
C5 0.866 -0.866 -0.866
N6 1.561 1.561 1.561
N7 -1.561 -1.561 1.561
N8 -1.561 1.561 -1.561
N9 1.561 -1.561 -1.561

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C11.49961.49961.49961.49962.70352.70352.70352.7035
C21.49962.44882.44882.44881.20393.50153.50153.5015
C31.49962.44882.44882.44883.50151.20393.50153.5015
C41.49962.44882.44882.44883.50153.50151.20393.5015
C51.49962.44882.44882.44883.50153.50153.50151.2039
N62.70351.20393.50153.50153.50154.41484.41484.4148
N72.70353.50151.20393.50153.50154.41484.41484.4148
N82.70353.50153.50151.20393.50154.41484.41484.4148
N92.70353.50153.50153.50151.20394.41484.41484.4148

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