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All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: MP4=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-27589.270458
Energy at 298.15K 
HF Energy-27588.964855
Nuclear repulsion energy2715.890334
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=FULL/3-21G
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 164 161 0.00      
2 E 83 82 0.00      
2 E 83 82 0.00      
3 T2 549 538 0.00      
3 T2 549 538 0.00      
3 T2 549 538 0.00      
4 T2 124 122 0.00      
4 T2 124 122 0.00      
4 T2 124 122 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1175.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1150.6 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=FULL/3-21G
ABC
0.00976 0.00976 0.00976

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
I2 1.304 1.304 1.304
I3 -1.304 -1.304 1.304
I4 -1.304 1.304 -1.304
I5 1.304 -1.304 -1.304

Atom - Atom Distances (Å)
  C1 I2 I3 I4 I5
C12.25882.25882.25882.2588
I22.25883.68863.68863.6886
I32.25883.68863.68863.6886
I42.25883.68863.68863.6886
I52.25883.68863.68863.6886

picture of tetraiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I2 C1 I3 109.471 I2 C1 I4 109.471
I2 C1 I5 109.471 I3 C1 I4 109.471
I3 C1 I5 109.471 I4 C1 I5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability