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All results from a given calculation for CH2I2 (Diiodomethane)

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 298.15K0.034188
HF Energy0.034188
Nuclear repulsion energy60.182349
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 3126 2981 32.75 130.65 0.23 0.37
2 A1 1345 1282 10.38 52.62 0.65 0.79
3 A1 574 547 5.19 34.87 0.18 0.31
4 A1 106 101 0.09 5.65 0.69 0.82
5 A2 934 891 0.00 50.50 0.75 0.86
6 B1 3065 2923 49.77 122.91 0.75 0.86
7 B1 706 673 3.37 5.32 0.75 0.86
8 B2 1132 1080 2.75 3.15 0.75 0.86
9 B2 757 722 16.34 37.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5873.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5600.0 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 AM1
ABC
0.75814 0.02294 0.02236

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.041
I2 0.000 1.700 -0.091
I3 0.000 -1.700 -0.091
H4 -0.903 0.000 1.682
H5 0.903 0.000 1.682

Atom - Atom Distances (Å)
  C1 I2 I3 H4 H5
C12.04182.04181.10781.1078
I22.04183.39962.61662.6166
I32.04183.39962.61662.6166
H41.10782.61662.61661.8069
H51.10782.61662.61661.8069

picture of Diiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I2 C1 I3 112.711 I2 C1 H4 108.700
I2 C1 H5 108.700 I3 C1 H4 108.700
I3 C1 H5 108.700 H4 C1 H5 109.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability