return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-27589.227485
Energy at 298.15K 
HF Energy-27588.964722
Nuclear repulsion energy2714.390365
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 MP4/3-21G
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 164 159        
2 E 83 81        
2 E 83 81        
3 T2 548 532        
3 T2 548 532        
3 T2 548 532        
4 T2 124 120        
4 T2 124 120        
4 T2 124 120        

Unscaled Zero Point Vibrational Energy (zpe) 1173.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1138.0 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 MP4/3-21G
ABC
0.00975 0.00975 0.00975

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
I2 1.305 1.305 1.305
I3 -1.305 -1.305 1.305
I4 -1.305 1.305 -1.305
I5 1.305 -1.305 -1.305

Atom - Atom Distances (Å)
  C1 I2 I3 I4 I5
C12.26002.26002.26002.2600
I22.26003.69063.69063.6906
I32.26003.69063.69063.6906
I42.26003.69063.69063.6906
I52.26003.69063.69063.6906

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