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All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-3530.424001
Energy at 298.15K-3530.428421
HF Energy-3529.815504
Nuclear repulsion energy392.370886
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 MP4/6-311G**
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' 3190 3094        
2 A' 1212 1176        
3 A' 743 721        
4 A' 606 588        
5 A' 338 327        
6 A' 228 221        
7 A" 1279 1240        
8 A" 791 767        
9 A" 221 215        

Unscaled Zero Point Vibrational Energy (zpe) 4304.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4173.8 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 MP4/6-311G**
ABC
0.10783 0.05973 0.03947

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.669 -0.148 0.000
H2 -1.580 0.444 0.000
Br3 0.810 1.125 0.000
Cl4 -0.669 -1.145 1.467
Cl5 -0.669 -1.145 -1.467

Atom - Atom Distances (Å)
  C1 H2 Br3 Cl4 Cl5
C11.08651.95111.77391.7739
H21.08652.48462.34692.3469
Br31.95112.48463.08083.0808
Cl41.77392.34693.08082.9348
Cl51.77392.34693.08082.9348

picture of Methane, bromodichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 106.243 H2 C1 Cl4 107.836
H2 C1 Cl5 107.836 Br3 C1 Cl4 111.506
Br3 C1 Cl5 111.506 Cl4 C1 Cl5 111.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability