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

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-408.398749
Energy at 298.15K-408.397268
HF Energy-407.040125
Nuclear repulsion energy317.839619
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 MP4/cc-pVDZ
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 2112 2042        
2 A1 577 557        
3 E 546 528        
3 E 546 528        
4 E 106 103        
4 E 106 103        
5 T1 326 315        
5 T1 326 315        
5 T1 326 315        
6 T2 2136 2066        
6 T2 2136 2066        
6 T2 2136 2066        
7 T2 1062 1026        
7 T2 1062 1026        
7 T2 1062 1026        
8 T2 535 518        
8 T2 535 518        
8 T2 535 518        
9 T2 140 135        
9 T2 140 135        
9 T2 140 135        

Unscaled Zero Point Vibrational Energy (zpe) 8293.9 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8019.4 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 MP4/cc-pVDZ
ABC
0.04951 0.04951 0.04951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.863 0.863 0.863
C3 -0.863 -0.863 0.863
C4 -0.863 0.863 -0.863
C5 0.863 -0.863 -0.863
N6 1.550 1.550 1.550
N7 -1.550 -1.550 1.550
N8 -1.550 1.550 -1.550
N9 1.550 -1.550 -1.550

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C11.49511.49511.49511.49512.68392.68392.68392.6839
C21.49512.44152.44152.44151.18883.48053.48053.4805
C31.49512.44152.44152.44153.48051.18883.48053.4805
C41.49512.44152.44152.44153.48053.48051.18883.4805
C51.49512.44152.44152.44153.48053.48053.48051.1888
N62.68391.18883.48053.48053.48054.38274.38274.3827
N72.68393.48051.18883.48053.48054.38274.38274.3827
N82.68393.48053.48051.18883.48054.38274.38274.3827
N92.68393.48053.48053.48051.18884.38274.38274.3827

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