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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: MP2/cc-pVTZ-PP

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/cc-pVTZ-PP
 hartrees
Energy at 0K-433.799067
Energy at 298.15K 
HF Energy-433.169540
Nuclear repulsion energy119.939807
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/cc-pVTZ-PP
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' 3139 3139 10.39      
2 A' 1510 1510 0.12      
3 A' 1323 1323 62.07      
4 A' 1105 1105 189.49      
5 A' 606 606 37.01      
6 A' 278 278 0.57      
7 A" 3229 3229 1.70      
8 A" 1263 1263 2.51      
9 A" 887 887 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 6669.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6669.4 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/cc-pVTZ-PP
ABC
1.30233 0.09635 0.09130

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ-PP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.522 -1.461 0.000
F2 -0.592 -2.243 0.000
I3 0.000 0.608 0.000
H4 1.098 -1.641 0.901
H5 1.098 -1.641 -0.901

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36092.13381.08381.0838
F21.36092.91152.00702.0070
I32.13382.91152.65942.6594
H41.08382.00702.65941.8012
H51.08382.00702.65941.8012

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.901 F2 C1 H4 109.841
F2 C1 H5 109.841 I3 C1 H4 106.903
I3 C1 H5 106.903 H4 C1 H5 112.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability