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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-7055.894582
Energy at 298.15K 
HF Energy-7055.303080
Nuclear repulsion energy215.362772
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 MP4/6-311G**
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' 3114 3020        
2 A' 1502 1457        
3 A' 1329 1289        
4 A' 1090 1057        
5 A' 565 548        
6 A' 268 260        
7 A" 3198 3101        
8 A" 1261 1223        
9 A" 875 849        

Unscaled Zero Point Vibrational Energy (zpe) 6601.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 6401.0 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 MP4/6-311G**
ABC
1.28589 0.09335 0.08854

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.525 -1.492 0.000
F2 -0.595 -2.275 0.000
I3 0.000 0.618 0.000
H4 1.103 -1.675 0.907
H5 1.103 -1.675 -0.907

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36682.17441.09071.0907
F21.36682.95352.01602.0160
I32.17442.95352.70182.7018
H41.09072.01602.70181.8133
H51.09072.01602.70181.8133

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.970 F2 C1 H4 109.735
F2 C1 H5 109.735 I3 C1 H4 106.945
I3 C1 H5 106.945 H4 C1 H5 112.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability