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All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: CCSD(T)/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/6-311G**
 hartrees
Energy at 0K-7514.951373
Energy at 298.15K 
HF Energy-7514.216480
Nuclear repulsion energy410.842144
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)/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 3180 3067        
2 A 1360 1312        
3 A 1232 1188        
4 A 1109 1070        
5 A 789 762        
6 A 585 564        
7 A 420 406        
8 A 271 262        
9 A 196 189        

Unscaled Zero Point Vibrational Energy (zpe) 4570.9 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 4409.6 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)/6-311G**
ABC
0.20921 0.04747 0.03966

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.007 0.471 0.416
H2 1.080 0.611 1.492
F3 1.287 1.637 -0.210
Cl4 2.181 -0.757 -0.071
I5 -1.053 -0.100 -0.017

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 I5
C11.08771.35301.76752.1807
H21.08771.99852.35132.7075
F31.35301.99852.55952.9204
Cl41.76752.35132.55953.3003
I52.18072.70752.92043.3003

picture of fluorochloroiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.452 H2 C1 Cl4 108.526
H2 C1 I5 107.064 F3 C1 Cl4 109.499
F3 C1 I5 109.221 Cl4 C1 I5 113.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability