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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-5278.298903
Energy at 298.15K 
HF Energy-5277.678826
Nuclear repulsion energy482.409147
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 MP3=FULL/6-31+G**
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' 3284 3059 0.01      
2 A' 1358 1265 19.60      
3 A' 1124 1047 174.75      
4 A' 639 595 22.43      
5 A' 365 340 0.31      
6 A' 179 167 0.00      
7 A" 1259 1172 91.09      
8 A" 733 683 162.97      
9 A" 306 285 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 4623.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4307.1 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 MP3=FULL/6-31+G**
ABC
0.18312 0.04116 0.03437

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.105 0.791 0.000
H2 -0.990 1.410 0.000
F3 1.000 1.580 0.000
Br4 -0.105 -0.291 1.600
Br5 -0.105 -0.291 -1.600

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08011.35851.93121.9312
H21.08011.99792.49732.4973
F31.35851.99792.69872.6987
Br41.93122.49732.69873.1996
Br51.93122.49732.69873.1996

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.492 H2 C1 Br4 108.738
H2 C1 Br5 108.738 F3 C1 Br4 108.990
F3 C1 Br5 108.990 Br4 C1 Br5 111.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability