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All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

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 298.15K0.031544
HF Energy0.031544
Nuclear repulsion energy133.300483
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 858 818 59.09 61.54 0.46 0.63
2 A1 427 408 0.32 19.71 0.00 0.00
3 A1 230 219 0.09 8.44 0.36 0.53
4 A1 91 87 0.04 5.63 0.74 0.85
5 A2 138 132 0.00 7.02 0.75 0.86
6 B1 765 729 17.92 60.77 0.75 0.86
7 B1 199 189 0.16 4.61 0.75 0.86
8 B2 879 838 118.99 13.13 0.75 0.86
9 B2 217 206 1.04 7.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1901.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1813.3 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
0.03982 0.01993 0.01716

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 0.675
Cl2 0.000 1.431 1.662
Cl3 0.000 -1.431 1.662
I4 1.664 0.000 -0.571
I5 -1.664 0.000 -0.571

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 I4 I5
C11.73841.73842.07862.0786
Cl21.73842.86253.13083.1308
Cl31.73842.86253.13083.1308
I42.07863.13083.13083.3273
I52.07863.13083.13083.3273

picture of dichlorodiiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.832 Cl2 C1 I4 109.894
Cl2 C1 I5 109.894 Cl3 C1 I4 109.894
Cl3 C1 I5 109.894 I4 C1 I5 106.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability