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

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-2807.854163
Energy at 298.15K 
HF Energy-2807.198113
Nuclear repulsion energy256.419294
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=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' 3174 3052        
2 A' 1329 1278        
3 A' 1131 1088        
4 A' 712 685        
5 A' 567 545        
6 A' 315 303        
7 A" 1406 1352        
8 A" 1182 1137        
9 A" 313 301        

Unscaled Zero Point Vibrational Energy (zpe) 5063.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4869.4 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=FULL/6-31G*
ABC
0.33346 0.09494 0.07721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.432 -0.919 0.000
H2 -1.522 -0.985 0.000
Br3 0.078 0.967 0.000
F4 0.078 -1.520 1.096
F5 0.078 -1.520 -1.096

Atom - Atom Distances (Å)
  C1 H2 Br3 F4 F5
C11.09181.95381.35001.3500
H21.09182.52402.01162.0116
Br31.95382.52402.71762.7176
F41.35002.01162.71762.1924
F51.35002.01162.71762.1924

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 108.612 H2 C1 F4 110.491
H2 C1 F5 110.491 Br3 C1 F4 109.323
Br3 C1 F5 109.323 F4 C1 F5 108.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability