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All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

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 CS 1A'
Energy calculated at CCSD(T)/6-311G*
 hartrees
Energy at 0K-3629.487378
Energy at 298.15K-3629.491037
HF Energy-3628.681116
Nuclear repulsion energy522.541862
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' 1118 1076        
2 A' 808 778        
3 A' 505 486        
4 A' 344 331        
5 A' 309 297        
6 A' 225 217        
7 A" 858 826        
8 A" 402 387        
9 A" 210 202        

Unscaled Zero Point Vibrational Energy (zpe) 2389.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2299.8 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
0.08046 0.04918 0.03910

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.532 0.123 0.000
Br2 -1.411 0.332 0.000
F3 1.074 1.352 0.000
Cl4 1.074 -0.722 1.459
Cl5 1.074 -0.722 -1.459

Atom - Atom Distances (Å)
  C1 Br2 F3 Cl4 Cl5
C11.95481.34331.77121.7712
Br21.95482.68693.06903.0690
F31.34332.68692.53602.5360
Cl41.77123.06902.53602.9186
Cl51.77123.06902.53602.9186

picture of bromodichlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 F3 107.661 Br2 C1 Cl4 110.810
Br2 C1 Cl5 110.810 F3 C1 Cl4 108.238
F3 C1 Cl5 108.238 Cl4 C1 Cl5 110.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability