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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: QCISD(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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-3170.427779
Energy at 298.15K-3170.432474
HF Energy-3169.775202
Nuclear repulsion energy320.311952
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)/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 3160 3043        
2 A 1367 1316        
3 A 1274 1227        
4 A 1115 1074        
5 A 799 769        
6 A 665 640        
7 A 430 414        
8 A 318 306        
9 A 229 221        

Unscaled Zero Point Vibrational Energy (zpe) 4678.6 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 4504.6 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 QCISD(T)/6-311G*
ABC
0.21478 0.06628 0.05229

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.575 0.458 0.412
Br2 -1.210 -0.186 -0.028
Cl3 1.838 -0.684 -0.068
F4 0.782 1.643 -0.203
H5 0.621 0.599 1.491

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.94811.76911.35081.0896
Br21.94813.08872.70952.5053
Cl31.76913.08872.55942.3576
F41.35082.70952.55941.9967
H51.08962.50532.35761.9967

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 112.300 Br2 C1 F4 109.098
Br2 C1 H5 107.752 Cl3 C1 F4 109.512
Cl3 C1 H5 108.786 F4 C1 H5 109.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability