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All results from a given calculation for I2 (Iodine diatomic)

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 298.15K0.031600
Nuclear repulsion energy10.216534
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 Σg 255 243 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 127.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 121.7 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 AM1
B
0.04125

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
I1 0.000 0.000 1.269
I2 0.000 0.000 -1.269

Atom - Atom Distances (Å)
  I1 I2
I12.5380
I22.5380

picture of Iodine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability