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All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-13873.208715
Energy at 298.15K 
HF Energy-13872.653923
Nuclear repulsion energy612.869059
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 MP2/6-311G*
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 3167 3009 0.15 77.45 0.09 0.16
2 A1 1458 1386 0.00 15.33 0.58 0.73
3 A1 498 474 0.27 14.63 0.10 0.19
4 A1 122 116 0.02 4.69 0.43 0.60
5 A2 1114 1058 0.00 4.12 0.75 0.86
6 B1 3255 3093 3.73 47.63 0.75 0.86
7 B1 755 717 11.16 1.56 0.75 0.86
8 B2 1207 1147 99.05 0.04 0.75 0.86
9 B2 603 573 33.70 8.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6089.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5786.8 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 MP2/6-311G*
ABC
0.75052 0.02002 0.01957

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.054
I2 0.000 1.820 -0.091
I3 0.000 -1.820 -0.091
H4 -0.895 0.000 1.667
H5 0.895 0.000 1.667

Atom - Atom Distances (Å)
  C1 I2 I3 H4 H5
C12.15002.15001.08541.0854
I22.15003.63982.68442.6844
I32.15003.63982.68442.6844
H41.08542.68442.68441.7905
H51.08542.68442.68441.7905

picture of Diiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I2 C1 I3 115.655 I2 C1 H4 107.523
I2 C1 H5 107.523 I3 C1 H4 107.523
I3 C1 H5 107.523 H4 C1 H5 111.132
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability