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All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-3071.322654
Energy at 298.15K-3071.327976
HF Energy-3070.908763
Nuclear repulsion energy218.502825
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 MP2/6-311G**
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' 3168 3011 7.92      
2 A' 1473 1400 0.98      
3 A' 1308 1243 65.98      
4 A' 791 752 92.18      
5 A' 640 608 20.46      
6 A' 238 226 0.14      
7 A" 3250 3088 0.06      
8 A" 1196 1136 0.10      
9 A" 874 831 4.51      

Unscaled Zero Point Vibrational Energy (zpe) 6469.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6147.5 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 MP2/6-311G**
ABC
0.99793 0.07014 0.06637

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.017 0.000
Br2 0.837 -0.725 0.000
Cl3 -1.763 0.954 0.000
H4 0.330 1.533 0.897
H5 0.330 1.533 -0.897

Atom - Atom Distances (Å)
  C1 Br2 Cl3 H4 H5
C11.93351.76411.08591.0859
Br21.93353.09572.48242.4824
Cl31.76413.09572.34962.3496
H41.08592.48242.34961.7937
H51.08592.48242.34961.7937

picture of Methane, bromochloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 113.615 Br2 C1 H4 107.238
Br2 C1 H5 107.238 Cl3 C1 H4 108.712
Cl3 C1 H5 108.712 H4 C1 H5 111.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability