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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-7056.397579
Energy at 298.15K 
HF Energy-7055.303496
Nuclear repulsion energy216.545978
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=FULL/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 A' 3153 2991 14.67 103.42 0.09 0.16
2 A' 1518 1440 0.74 9.70 0.71 0.83
3 A' 1346 1276 88.88 2.86 0.31 0.47
4 A' 1112 1054 196.02 4.01 0.70 0.82
5 A' 585 555 41.41 23.07 0.29 0.45
6 A' 276 261 0.35 5.52 0.43 0.60
7 A" 3241 3074 4.77 59.03 0.75 0.86
8 A" 1279 1213 3.34 6.07 0.75 0.86
9 A" 892 846 0.52 2.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6699.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6355.4 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=FULL/6-311G**
ABC
1.29746 0.09440 0.08953

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.522 -1.482 0.000
F2 -0.593 -2.263 0.000
I3 0.000 0.615 0.000
H4 1.100 -1.665 0.903
H5 1.100 -1.665 -0.903

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36112.16061.08761.0876
F21.36112.93782.00932.0093
I32.16062.93782.68722.6872
H41.08762.00932.68721.8067
H51.08762.00932.68721.8067

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 111.023 F2 C1 H4 109.778
F2 C1 H5 109.778 I3 C1 H4 106.946
I3 C1 H5 106.946 H4 C1 H5 112.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability