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 CH2BrF (Methane, bromofluoro-)

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-2711.377697
Energy at 298.15K-2711.383154
HF Energy-2710.863250
Nuclear repulsion energy164.375763
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' 3111 3017        
2 A' 1512 1466        
3 A' 1371 1329        
4 A' 1100 1067        
5 A' 654 634        
6 A' 315 306        
7 A" 3193 3096        
8 A" 1269 1230        
9 A" 952 924        

Unscaled Zero Point Vibrational Energy (zpe) 6738.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 6534.3 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
1.33593 0.12357 0.11568

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 0.516 -1.119 0.000
F2 -0.587 -1.921 0.000
Br3 0.000 0.760 0.000
H4 1.096 -1.295 0.907
H5 1.096 -1.295 -0.907

Atom - Atom Distances (Å)
  C1 F2 Br3 H4 H5
C11.36451.94811.09111.0911
F21.36452.74502.01212.0121
Br31.94812.74502.49942.4994
H41.09112.01212.49941.8147
H51.09112.01212.49941.8147

picture of Methane, bromofluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 110.681 F2 C1 H4 109.545
F2 C1 H5 109.545 Br3 C1 H4 107.255
Br3 C1 H5 107.255 H4 C1 H5 112.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability