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All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.086300
HF Energy0.086275
Nuclear repulsion energy127.031159
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 AM1
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 232 222 0.00 11.88 0.00 0.00
2 E 66 63 0.00 4.47 0.75 0.86
2 E 66 63 0.00 4.47 0.75 0.86
3 T2 778 742 0.10 46.23 0.75 0.86
3 T2 778 742 0.10 46.23 0.75 0.86
3 T2 778 742 0.10 46.23 0.75 0.86
4 T2 110 105 0.02 2.73 0.75 0.86
4 T2 110 105 0.02 2.73 0.75 0.86
4 T2 110 105 0.02 2.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1514.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1444.1 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 AM1
ABC
0.01199 0.01199 0.01199

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
I2 1.177 1.177 1.177
I3 -1.177 -1.177 1.177
I4 -1.177 1.177 -1.177
I5 1.177 -1.177 -1.177

Atom - Atom Distances (Å)
  C1 I2 I3 I4 I5
C12.03802.03802.03802.0380
I22.03803.32813.32813.3281
I32.03803.32813.32813.3281
I42.03803.32813.32813.3281
I52.03803.32813.32813.3281

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