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All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: QCISD(T)=FULL/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)=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-433.896228
Energy at 298.15K 
HF Energy-433.169669
Nuclear repulsion energy119.625203
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)=FULL/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' 3129 3129        
2 A' 1511 1511        
3 A' 1315 1315        
4 A' 1105 1105        
5 A' 586 586        
6 A' 272 272        
7 A" 3192 3192        
8 A" 1264 1264        
9 A" 872 872        

Unscaled Zero Point Vibrational Energy (zpe) 6623.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6623.3 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 QCISD(T)=FULL/cc-pVTZ-PP
ABC
1.30303 0.09562 0.09064

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.522 -1.470 0.000
F2 -0.592 -2.250 0.000
I3 0.000 0.611 0.000
H4 1.096 -1.648 0.899
H5 1.096 -1.648 -0.899

Atom - Atom Distances (Å)
  C1 F2 I3 H4 H5
C11.35932.14561.08131.0813
F21.35932.92072.00452.0045
I32.14562.92072.66662.6666
H41.08132.00452.66661.7986
H51.08132.00452.66661.7986

picture of fluoroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 I3 110.883 F2 C1 H4 109.911
F2 C1 H5 109.911 I3 C1 H4 106.760
I3 C1 H5 106.760 H4 C1 H5 112.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability