return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-3068.809162
Energy at 298.15K-3068.814435
HF Energy-3068.391472
Nuclear repulsion energy216.883166
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 MP4/6-31G*
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' 3154 3012        
2 A' 1499 1431        
3 A' 1297 1238        
4 A' 771 736        
5 A' 609 582        
6 A' 233 222        
7 A" 3241 3094        
8 A" 1188 1134        
9 A" 873 834        

Unscaled Zero Point Vibrational Energy (zpe) 6432.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6141.7 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 MP4/6-31G*
ABC
0.96868 0.06938 0.06557

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.038 0.000
Br2 0.841 -0.732 0.000
Cl3 -1.771 0.959 0.000
H4 0.336 1.548 0.902
H5 0.336 1.548 -0.902

Atom - Atom Distances (Å)
  C1 Br2 Cl3 H4 H5
C11.95921.77281.08961.0896
Br21.95923.11152.50312.5031
Cl31.77283.11152.36652.3665
H41.08962.50312.36651.8047
H51.08962.50312.36651.8047

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 112.869 Br2 C1 H4 106.883
Br2 C1 H5 106.883 Cl3 C1 H4 109.197
Cl3 C1 H5 109.197 H4 C1 H5 111.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability