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All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-3626.857966
Energy at 298.15K-3626.861669
HF Energy-3626.141184
Nuclear repulsion energy524.931571
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 MP3/6-31+G**
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' 1125 1047 175.23      
2 A' 835 777 227.34      
3 A' 515 479 2.55      
4 A' 344 320 0.09      
5 A' 311 290 0.10      
6 A' 228 213 0.11      
7 A" 898 836 209.23      
8 A" 403 375 0.59      
9 A" 216 201 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 2437.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2268.2 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 MP3/6-31+G**
ABC
0.08104 0.04962 0.03966

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.532 0.127 0.000
Br2 -1.405 0.318 0.000
F3 1.069 1.370 0.000
Cl4 1.069 -0.713 1.448
Cl5 1.069 -0.713 -1.448

Atom - Atom Distances (Å)
  C1 Br2 F3 Cl4 Cl5
C11.94661.35331.75831.7583
Br21.94662.68863.04673.0467
F31.35332.68862.53622.5362
Cl41.75833.04672.53622.8964
Cl51.75833.04672.53622.8964

picture of bromodichlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 F3 107.771 Br2 C1 Cl4 110.541
Br2 C1 Cl5 110.541 F3 C1 Cl4 108.492
F3 C1 Cl5 108.492 Cl4 C1 Cl5 110.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability