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All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: QCISD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-1226.564206
Energy at 298.15K 
HF Energy-1224.463194
Nuclear repulsion energy711.067579
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 QCISD(T)/Def2TZVPP
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 189 189        
2 E 85 85        
2 E 85 85        
3 T2 602 602        
3 T2 602 602        
3 T2 602 602        
4 T2 126 126        
4 T2 126 126        
4 T2 125 125        

Unscaled Zero Point Vibrational Energy (zpe) 1269.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1269.9 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 QCISD(T)/Def2TZVPP
ABC
0.01072 0.01072 0.01072

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
I2 1.244 1.244 1.244
I3 -1.244 -1.244 1.244
I4 -1.244 1.244 -1.244
I5 1.244 -1.244 -1.244

Atom - Atom Distances (Å)
  C1 I2 I3 I4 I5
C12.15542.15542.15542.1554
I22.15543.51983.51983.5198
I32.15543.51983.51983.5198
I42.15543.51983.51983.5198
I52.15543.51983.51983.5198

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