return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP3=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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-7056.369227
Energy at 298.15K 
HF Energy-7055.303683
Nuclear repulsion energy216.642389
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 MP3=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' 3168 3168 14.64      
2 A' 1529 1529 1.29      
3 A' 1357 1357 90.18      
4 A' 1142 1142 193.52      
5 A' 586 586 35.65      
6 A' 277 277 0.55      
7 A" 3248 3248 5.83      
8 A" 1292 1292 3.86      
9 A" 893 893 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 6745.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6745.7 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 MP3=FULL/6-311G**
ABC
1.29976 0.09453 0.08965

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.522 -1.485 0.000
F2 -0.592 -2.259 0.000
I3 0.000 0.615 0.000
H4 1.099 -1.672 0.901
H5 1.099 -1.672 -0.901

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.35602.16311.08671.0867
F21.35602.93362.00392.0039
I32.16312.93362.69202.6920
H41.08672.00392.69201.8030
H51.08672.00392.69201.8030

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.855 F2 C1 H4 109.753
F2 C1 H5 109.753 I3 C1 H4 107.163
I3 C1 H5 107.163 H4 C1 H5 112.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability