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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: CCSD/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/6-311G*
 hartrees
Energy at 0K-7055.861649
Energy at 298.15K 
HF Energy-7055.299540
Nuclear repulsion energy215.963849
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/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' 3123 2978 16.53      
2 A' 1528 1457 0.28      
3 A' 1355 1292 88.43      
4 A' 1117 1065 197.59      
5 A' 576 549 40.96      
6 A' 273 261 0.42      
7 A" 3205 3056 6.25      
8 A" 1282 1222 3.39      
9 A" 898 856 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 6678.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6367.9 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/6-311G*
ABC
1.29099 0.09395 0.08910

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.524 -1.489 0.000
F2 -0.594 -2.265 0.000
I3 0.000 0.617 0.000
H4 1.099 -1.680 0.905
H5 1.099 -1.680 -0.905

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36132.16961.08921.0892
F21.36132.94252.00712.0071
I32.16962.94252.70232.7023
H41.08922.00712.70231.8099
H51.08922.00712.70231.8099

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.808 F2 C1 H4 109.483
F2 C1 H5 109.483 I3 C1 H4 107.341
I3 C1 H5 107.341 H4 C1 H5 112.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability