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 CHBrF2 (Methane, bromodifluoro-)

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-2810.460043
Energy at 298.15K-2810.465017
HF Energy-2809.746418
Nuclear repulsion energy257.098665
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' 3166 3070        
2 A' 1332 1292        
3 A' 1121 1087        
4 A' 722 700        
5 A' 580 562        
6 A' 322 313        
7 A" 1404 1362        
8 A" 1163 1128        
9 A" 318 308        

Unscaled Zero Point Vibrational Energy (zpe) 5064.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4910.7 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 MP4/6-311G**
ABC
0.33697 0.09516 0.07746

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 -0.424 -0.916 0.000
H2 -1.512 -0.985 0.000
Br3 0.077 0.966 0.000
F4 0.077 -1.519 1.091
F5 0.077 -1.519 -1.091

Atom - Atom Distances (Å)
  C1 H2 Br3 F4 F5
C11.09071.94721.34371.3437
H21.09072.51642.00022.0002
Br31.94722.51642.71422.7142
F41.34372.00022.71422.1827
F51.34372.00022.71422.1827

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 108.550 H2 C1 F4 110.070
H2 C1 F5 110.070 Br3 C1 F4 109.764
Br3 C1 F5 109.764 F4 C1 F5 108.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability