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All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

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 C1 1A
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-3467.322566
Energy at 298.15K 
HF Energy-3465.908931
Nuclear repulsion energy591.774106
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 1087 1087        
2 A 804 804        
3 A 739 739        
4 A 455 455        
5 A 331 331        
6 A 280 280        
7 A 249 249        
8 A 180 180        
9 A 137 137        

Unscaled Zero Point Vibrational Energy (zpe) 2131.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2131.0 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
0.06020 0.02620 0.02126

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.427 0.477 0.348
F2 0.518 0.694 1.674
Cl3 0.712 2.006 -0.486
Br4 1.785 -0.819 -0.142
I5 -1.544 -0.274 -0.074

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 I5
C11.34731.76531.94042.1507
F21.34732.53582.68202.8714
Cl31.76532.53583.04223.2344
Br41.94042.68203.04223.3740
I52.15072.87143.23443.3740

picture of fluorochlorobromoiodomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.363 F2 C1 Br4 107.963
F2 C1 I5 108.136 Cl3 C1 Br4 110.268
Cl3 C1 I5 110.986 Br4 C1 I5 111.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability