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All results from a given calculation for CBrClF2 (Methane, bromochlorodifluoro-)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-3266.805154
Energy at 298.15K-3266.809169
HF Energy-3266.087178
Nuclear repulsion energy440.398289
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 MP2/6-31G*
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' 1142 1077 290.78      
2 A' 899 848 404.64      
3 A' 644 608 15.54      
4 A' 449 424 0.25      
5 A' 335 316 0.21      
6 A' 226 213 0.06      
7 A" 1219 1149 193.70      
8 A" 414 390 0.53      
9 A" 298 281 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2813.3 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2652.9 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 MP2/6-31G*
ABC
0.12734 0.05600 0.04904

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.034 0.688 0.000
Br2 0.547 -1.199 0.000
Cl3 -1.718 0.879 0.000
F4 0.547 1.273 1.088
F5 0.547 1.273 -1.088

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 F5
C11.95541.76261.33741.3374
Br21.95543.07412.70062.7006
Cl31.76263.07412.54332.5433
F41.33742.70062.54332.1757
F51.33742.70062.54332.1757

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 111.441 Br2 C1 F4 108.752
Br2 C1 F5 108.752 Cl3 C1 F4 109.492
Cl3 C1 F5 109.492 F4 C1 F5 108.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability