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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ-PP
 hartrees
Energy at 0K-433.840757
Energy at 298.15K 
HF Energy-433.169436
Nuclear repulsion energy119.409673
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 QCISD(T)/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' 3106 3106        
2 A' 1498 1498        
3 A' 1310 1310        
4 A' 1099 1099        
5 A' 585 585        
6 A' 271 271        
7 A" 3189 3189        
8 A" 1254 1254        
9 A" 871 871        

Unscaled Zero Point Vibrational Energy (zpe) 6591.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6591.1 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 QCISD(T)/cc-pVTZ-PP
ABC
1.29543 0.09536 0.09038

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.524 -1.472 0.000
F2 -0.593 -2.252 0.000
I3 0.000 0.611 0.000
H4 1.099 -1.652 0.903
H5 1.099 -1.652 -0.903

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36242.14841.08591.0859
F21.36242.92472.01002.0100
I32.14842.92472.67362.6736
H41.08592.01002.67361.8057
H51.08592.01002.67361.8057

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.836 F2 C1 H4 109.854
F2 C1 H5 109.854 I3 C1 H4 106.867
I3 C1 H5 106.867 H4 C1 H5 112.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability