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All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-3626.204660
Energy at 298.15K-3626.208166
HF Energy-3625.882331
Nuclear repulsion energy509.690828
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 CID/6-31G
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' 1103 1032 144.33      
2 A' 789 738 210.47      
3 A' 464 434 2.80      
4 A' 327 305 1.13      
5 A' 297 278 0.36      
6 A' 215 201 0.01      
7 A" 804 752 211.26      
8 A" 374 350 1.56      
9 A" 201 188 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2286.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2138.5 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 CID/6-31G
ABC
0.07517 0.04733 0.03726

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.520 0.124 0.000
Br2 -1.434 0.341 0.000
F3 1.095 1.393 0.000
Cl4 1.095 -0.741 1.514
Cl5 1.095 -0.741 -1.514

Atom - Atom Distances (Å)
  C1 Br2 F3 Cl4 Cl5
C11.96601.39351.83561.8356
Br21.96602.73883.13933.1393
F31.39352.73882.61702.6170
Cl41.83563.13932.61703.0273
Cl51.83563.13932.61703.0273

picture of bromodichlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 F3 108.007 Br2 C1 Cl4 111.286
Br2 C1 Cl5 111.286 F3 C1 Cl4 107.484
F3 C1 Cl5 107.484 Cl4 C1 Cl5 111.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability