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 CBrClF2 (Methane, bromochlorodifluoro-)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-3266.852971
Energy at 298.15K-3266.857007
HF Energy-3266.087441
Nuclear repulsion energy441.034815
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=FULL/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' 1144 1069 290.16      
2 A' 900 841 404.24      
3 A' 646 603 15.58      
4 A' 450 421 0.28      
5 A' 337 315 0.20      
6 A' 227 212 0.06      
7 A" 1221 1141 193.31      
8 A" 414 387 0.53      
9 A" 300 281 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2819.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2634.8 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 MP2=FULL/6-31G**
ABC
0.12767 0.05616 0.04919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.677 0.000
Br2 0.547 -1.192 0.000
Cl3 -1.714 0.872 0.000
F4 0.547 1.269 1.085
F5 0.547 1.269 -1.085

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 F5
C11.93991.75121.34131.3413
Br21.93993.06182.68962.6896
Cl31.75123.06182.53892.5389
F41.34132.68962.53892.1698
F51.34132.68962.53892.1698

picture of Methane, bromochlorodifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.990 Br2 C1 F4 108.737
Br2 C1 F5 108.737 Cl3 C1 F4 109.656
Cl3 C1 F5 109.656 F4 C1 F5 107.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability