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All results from a given calculation for CH2BrF (Methane, bromofluoro-)

using model chemistry: B97D3/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-2701.635144
Energy at 298.15K-2701.640496
HF Energy-2701.635144
Nuclear repulsion energy 
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 B97D3/3-21G*
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' 3031 3031 25.89      
2 A' 1522 1522 0.19      
3 A' 1329 1329 48.67      
4 A' 1051 1051 122.45      
5 A' 587 587 68.65      
6 A' 281 281 0.68      
7 A" 3106 3106 23.52      
8 A" 1220 1220 0.90      
9 A" 930 930 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 6528.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6528.5 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 B97D3/3-21G*
ABC
1.30294 0.11803 0.11059

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.523 -1.136 0.000
F2 -0.597 -1.976 0.000
Br3 0.000 0.776 0.000
H4 1.117 -1.277 0.909
H5 1.117 -1.277 -0.909

Atom - Atom Distances (Å)
  C1 F2 Br3 H4 H5
C11.39991.98241.09471.0947
F21.39992.81542.06212.0621
Br31.98242.81542.50782.5078
H41.09472.06212.50781.8175
H51.09472.06212.50781.8175

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 111.530 F2 C1 H4 110.916
F2 C1 H5 110.916 Br3 C1 H4 105.511
Br3 C1 H5 105.511 H4 C1 H5 112.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.140      
2 F -0.256      
3 Br -0.079      
4 H 0.237      
5 H 0.237      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.697 -0.600 0.000 1.800
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.393 -3.139 0.000
y -3.139 -29.114 0.000
z 0.000 0.000 -28.538
Traceless
 xyz
x 0.433 -3.139 0.000
y -3.139 -0.648 0.000
z 0.000 0.000 0.215
Polar
3z2-r20.430
x2-y20.720
xy-3.139
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.082 -0.384 0.000
y -0.384 5.344 0.000
z 0.000 0.000 2.858


<r2> (average value of r2) Å2
<r2> 94.113
(<r2>)1/2 9.701