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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-408.382221
Energy at 298.15K-408.380689
HF Energy-407.009700
Nuclear repulsion energy319.289970
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 MP4/6-31G*
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 2136 2039        
2 A1 580 554        
3 E 544 519        
3 E 544 519        
4 E 106 101        
4 E 105 101        
5 T1 323 308        
5 T1 323 308        
5 T1 323 308        
6 T2 2160 2062        
6 T2 2160 2062        
6 T2 2160 2062        
7 T2 1073 1024        
7 T2 1073 1024        
7 T2 1073 1024        
8 T2 539 514        
8 T2 539 514        
8 T2 539 514        
9 T2 140 134        
9 T2 140 134        
9 T2 140 134        

Unscaled Zero Point Vibrational Energy (zpe) 8357.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7979.8 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 MP4/6-31G*
ABC
0.04997 0.04997 0.04997

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.859 0.859 0.859
C3 -0.859 -0.859 0.859
C4 -0.859 0.859 -0.859
C5 0.859 -0.859 -0.859
N6 1.543 1.543 1.543
N7 -1.543 -1.543 1.543
N8 -1.543 1.543 -1.543
N9 1.543 -1.543 -1.543

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 N7 N8 N9
C11.48731.48731.48731.48732.67182.67182.67182.6718
C21.48732.42882.42882.42881.18453.46413.46413.4641
C31.48732.42882.42882.42883.46411.18453.46413.4641
C41.48732.42882.42882.42883.46413.46411.18453.4641
C51.48732.42882.42882.42883.46413.46413.46411.1845
N62.67181.18453.46413.46413.46414.36314.36314.3631
N72.67183.46411.18453.46413.46414.36314.36314.3631
N82.67183.46413.46411.18453.46414.36314.36314.3631
N92.67183.46413.46413.46411.18454.36314.36314.3631

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