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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: QCISD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-436.102345
Energy at 298.15K 
HF Energy-435.174665
Nuclear repulsion energy119.650495
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)/Def2TZVPP
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' 3114 3114        
2 A' 1499 1499        
3 A' 1311 1311        
4 A' 1089 1089        
5 A' 585 585        
6 A' 271 271        
7 A" 3198 3198        
8 A" 1255 1255        
9 A" 872 872        

Unscaled Zero Point Vibrational Energy (zpe) 6597.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6597.1 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)/Def2TZVPP
ABC
1.29309 0.09594 0.09089

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.525 -1.465 0.000
F2 -0.594 -2.247 0.000
I3 0.000 0.609 0.000
H4 1.098 -1.647 0.903
H5 1.098 -1.647 -0.903

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.36502.13981.08501.0850
F21.36502.91732.00992.0099
I32.13982.91732.66682.6668
H41.08502.00992.66681.8061
H51.08502.00992.66681.8061

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.740 F2 C1 H4 109.714
F2 C1 H5 109.714 I3 C1 H4 106.975
I3 C1 H5 106.975 H4 C1 H5 112.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability