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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-3165.820052
Energy at 298.15K-3165.824668
HF Energy-3165.820052
Nuclear repulsion energy323.155108
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 LSDA/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 3080 3023 3.46      
2 A 1294 1269 23.82      
3 A 1183 1161 61.06      
4 A 1167 1146 178.82      
5 A 757 743 210.20      
6 A 648 636 76.18      
7 A 419 412 1.43      
8 A 304 298 0.45      
9 A 222 218 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 4537.5 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4452.7 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 LSDA/6-31G*
ABC
0.21614 0.06790 0.05340

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.570 0.472 0.412
Br2 -1.195 -0.186 -0.028
Cl3 1.815 -0.683 -0.067
F4 0.772 1.633 -0.206
H5 0.604 0.594 1.505

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.93431.76431.33051.1001
Br21.93433.05102.68452.4890
Cl31.76433.05102.54382.3595
F41.33052.68452.54382.0081
H51.10012.48902.35952.0081

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.080 Br2 C1 F4 109.223
Br2 C1 H5 106.987 Cl3 C1 F4 109.767
Cl3 C1 H5 108.696 F4 C1 H5 111.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.058      
2 Br -0.059      
3 Cl 0.031      
4 F -0.163      
5 H 0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.057 0.277 1.208 1.241
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.190 0.410 1.072
y 0.410 -41.870 1.182
z 1.072 1.182 -39.723
Traceless
 xyz
x -0.393 0.410 1.072
y 0.410 -1.414 1.182
z 1.072 1.182 1.807
Polar
3z2-r23.615
x2-y20.680
xy0.410
xz1.072
yz1.182


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.708 -0.316 0.044
y -0.316 4.991 0.305
z 0.044 0.305 4.116


<r2> (average value of r2) Å2
<r2> 177.807
(<r2>)1/2 13.334