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All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-3629.492329
Energy at 298.15K-3629.495977
HF Energy-3628.680747
Nuclear repulsion energy521.759051
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 MP4/6-311G**
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' 1094 1061 0.00      
2 A' 799 775 0.00      
3 A' 500 485 0.00      
4 A' 342 332 0.00      
5 A' 307 297 0.00      
6 A' 224 217 0.00      
7 A" 848 822 0.00      
8 A" 398 386 0.00      
9 A" 209 203 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2360.7 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2289.2 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 MP4/6-311G**
ABC
0.08020 0.04903 0.03901

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.533 0.123 0.000
Br2 -1.413 0.332 0.000
F3 1.076 1.357 0.000
Cl4 1.076 -0.722 1.461
Cl5 1.076 -0.722 -1.461

Atom - Atom Distances (Å)
  C1 Br2 F3 Cl4 Cl5
C11.95701.34801.77351.7735
Br21.95702.69233.07283.0728
F31.34802.69232.54122.5412
Cl41.77353.07282.54122.9220
Cl51.77353.07282.54122.9220

picture of bromodichlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 F3 107.672 Br2 C1 Cl4 110.819
Br2 C1 Cl5 110.819 F3 C1 Cl4 108.231
F3 C1 Cl5 108.231 Cl4 C1 Cl5 110.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability