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All results from a given calculation for CHBrCF2 (1-Bromo-2,2-difluoroethylene)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-2845.739899
Energy at 298.15K-2845.744233
HF Energy-2845.035883
Nuclear repulsion energy309.128892
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 MP2/6-31G*
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' 3326 3137 16.54      
2 A' 1808 1705 192.62      
3 A' 1391 1311 109.75      
4 A' 1222 1152 109.76      
5 A' 979 923 92.51      
6 A' 781 737 7.52      
7 A' 563 531 4.00      
8 A' 374 353 1.35      
9 A' 172 162 1.43      
10 A" 763 719 47.58      
11 A" 598 563 5.74      
12 A" 215 203 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 6095.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5748.5 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 MP2/6-31G*
ABC
0.35133 0.04807 0.04228

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.845 0.000
C2 1.310 0.600 0.000
Br3 -1.266 -0.550 0.000
F4 1.869 -0.595 0.000
F5 2.221 1.563 0.000
H6 -0.375 1.858 0.000

Atom - Atom Distances (Å)
  C1 C2 Br3 F4 F5 H6
C11.33271.88292.35942.33421.0806
C21.33272.82041.31921.32572.1032
Br31.88292.82043.13524.07662.5668
F42.35941.31923.13522.18643.3249
F52.33421.32574.07662.18642.6130
H61.08062.10322.56683.32492.6130

picture of 1-Bromo-2,2-difluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.668 C1 C2 F5 122.820
C2 C1 Br3 121.650 C2 C1 H6 120.907
Br3 C1 H6 117.443 F4 C2 F5 111.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability