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All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: MP4/cc-pVTZ-PP

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-pVTZ-PP
 hartrees
Energy at 0K-1217.558485
Energy at 298.15K 
HF Energy-1216.470281
Nuclear repulsion energy705.933960
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-pVTZ-PP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 T2 585 585        
2 T2 585 585        
2 T2 585 585        
3 T2 184 184        
3 T2 124 124        
3 T2 124 124        
4 T2 124 124        
4 T2 84 84        
4 T2 84 84        

Unscaled Zero Point Vibrational Energy (zpe) 1238.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1238.7 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-pVTZ-PP
ABC
0.01057 0.01057 0.01057

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
I2 1.253 1.253 1.253
I3 -1.253 -1.253 1.253
I4 -1.253 1.253 -1.253
I5 1.253 -1.253 -1.253

Atom - Atom Distances (Å)
  C1 I2 I3 I4 I5
C12.17112.17112.17112.1711
I22.17113.54543.54543.5454
I32.17113.54543.54543.5454
I42.17113.54543.54543.5454
I52.17113.54543.54543.5454

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