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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.020113
HF Energy-0.020113
Nuclear repulsion energy63.713617
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 AM1
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' 3087 2944 16.47      
2 A' 1328 1266 0.15      
3 A' 1185 1130 33.19      
4 A' 860 820 101.22      
5 A' 639 610 18.90      
6 A' 244 232 0.74      
7 A" 3039 2898 30.60      
8 A" 1028 980 0.04      
9 A" 797 760 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 6103.9 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5820.0 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 AM1
ABC
1.01511 0.07174 0.06792

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.005 0.000
Br2 0.823 -0.725 0.000
Cl3 -1.733 0.956 0.000
H4 0.329 1.540 0.917
H5 0.329 1.540 -0.917

Atom - Atom Distances (Å)
  C1 Br2 Cl3 H4 H5
C11.91541.73361.11181.1118
Br21.91543.05892.49312.4931
Cl31.73363.05892.33082.3308
H41.11182.49312.33081.8347
H51.11182.49312.33081.8347

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 113.828 Br2 C1 H4 107.927
Br2 C1 H5 107.927 Cl3 C1 H4 107.998
Cl3 C1 H5 107.998 H4 C1 H5 111.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability