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All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-27589.188145
Energy at 298.15K 
HF Energy-27588.966896
Nuclear repulsion energy2748.123634
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 CISD/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 181 170 0.00      
2 E 89 83 0.00      
2 E 89 83 0.00      
3 T2 606 570 26.31      
3 T2 606 570 26.31      
3 T2 606 570 26.31      
4 T2 132 124 0.01      
4 T2 132 124 0.01      
4 T2 132 124 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1285.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1210.1 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 CISD/3-21G
ABC
0.01000 0.01000 0.01000

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
I2 1.289 1.289 1.289
I3 -1.289 -1.289 1.289
I4 -1.289 1.289 -1.289
I5 1.289 -1.289 -1.289

Atom - Atom Distances (Å)
  C1 I2 I3 I4 I5
C12.23232.23232.23232.2323
I22.23233.64543.64543.6454
I32.23233.64543.64543.6454
I42.23233.64543.64543.6454
I52.23233.64543.64543.6454

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