return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/6-311G**
 hartrees
Energy at 0K-7056.401361
Energy at 298.15K 
HF Energy-7055.303263
Nuclear repulsion energy215.551247
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 CCSD(T)=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' 3120 3120        
2 A' 1506 1506        
3 A' 1331 1331        
4 A' 1105 1105        
5 A' 565 565        
6 A' 269 269        
7 A" 3200 3200        
8 A" 1268 1268        
9 A" 876 876        

Unscaled Zero Point Vibrational Energy (zpe) 6619.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6619.3 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 CCSD(T)=FULL/6-311G**
ABC
1.28959 0.09351 0.08871

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.524 -1.492 0.000
F2 -0.594 -2.271 0.000
I3 0.000 0.618 0.000
H4 1.102 -1.676 0.906
H5 1.102 -1.676 -0.906

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36272.17431.09021.0902
F21.36272.94972.01302.0130
I32.17432.94972.70112.7011
H41.09022.01302.70111.8119
H51.09022.01302.70111.8119

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.924 F2 C1 H4 109.808
F2 C1 H5 109.808 I3 C1 H4 106.921
I3 C1 H5 106.921 H4 C1 H5 112.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability