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All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-2810.456358
Energy at 298.15K 
HF Energy-2809.746756
Nuclear repulsion energy257.394650
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 CCSD(T)/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' 3177 3065        
2 A' 1335 1288        
3 A' 1134 1094        
4 A' 723 698        
5 A' 585 564        
6 A' 324 313        
7 A" 1410 1360        
8 A" 1179 1138        
9 A" 319 308        

Unscaled Zero Point Vibrational Energy (zpe) 5092.9 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 4913.1 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 CCSD(T)/6-311G**
ABC
0.33838 0.09531 0.07763

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.424 -0.916 0.000
H2 -1.511 -0.988 0.000
Br3 0.076 0.966 0.000
F4 0.076 -1.517 1.089
F5 0.076 -1.517 -1.089

Atom - Atom Distances (Å)
  C1 H2 Br3 F4 F5
C11.08921.94671.34091.3409
H21.08922.51721.99621.9962
Br31.94672.51722.71122.7112
F41.34091.99622.71122.1778
F51.34091.99622.71122.1778

picture of Methane, bromodifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 108.703 H2 C1 F4 110.030
H2 C1 F5 110.030 Br3 C1 F4 109.734
Br3 C1 F5 109.734 F4 C1 F5 108.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability