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All results from a given calculation for CBrClF2 (Methane, bromochlorodifluoro-)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-3269.389593
Energy at 298.15K-3269.393637
HF Energy-3268.616206
Nuclear repulsion energy439.839717
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 MP2/cc-pVDZ
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' 1128 1074 326.65      
2 A' 884 842 418.01      
3 A' 650 620 13.22      
4 A' 449 428 0.10      
5 A' 341 325 0.38      
6 A' 222 212 0.03      
7 A" 1212 1154 229.82      
8 A" 416 396 0.53      
9 A" 300 286 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2800.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2667.7 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 MP2/cc-pVDZ
ABC
0.12705 0.05586 0.04882

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.036 0.679 0.000
Br2 0.549 -1.196 0.000
Cl3 -1.723 0.876 0.000
F4 0.549 1.272 1.083
F5 0.549 1.272 -1.083

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 F5
C11.94381.76961.33751.3375
Br21.94383.07412.69572.6957
Cl31.76963.07412.54762.5476
F41.33752.69572.54762.1667
F51.33752.69572.54762.1667

picture of Methane, bromochlorodifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.673 Br2 C1 F4 109.082
Br2 C1 F5 109.082 Cl3 C1 F4 109.369
Cl3 C1 F5 109.369 F4 C1 F5 108.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability