return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: LSDA/3-21G*

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/3-21G*
 hartrees
Energy at 0K-3153.304569
Energy at 298.15K-3153.309134
HF Energy-3153.304569
Nuclear repulsion energy321.565322
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/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 3063 3008 4.79      
2 A 1292 1269 10.99      
3 A 1204 1183 46.17      
4 A 1131 1110 129.52      
5 A 698 686 231.46      
6 A 659 647 55.23      
7 A 395 388 2.28      
8 A 292 287 0.06      
9 A 221 217 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 4477.5 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 4396.9 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/3-21G*
ABC
0.20633 0.06842 0.05312

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.559 0.479 0.418
Br2 -1.191 -0.186 -0.029
Cl3 1.803 -0.704 -0.068
F4 0.788 1.673 -0.204
H5 0.600 0.571 1.513

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.92481.78461.36511.0994
Br21.92483.03842.72102.4820
Cl31.78463.03842.58822.3604
F41.36512.72102.58822.0483
H51.09942.48202.36042.0483

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 109.935 Br2 C1 F4 110.444
Br2 C1 H5 107.129 Cl3 C1 F4 109.802
Cl3 C1 H5 107.468 F4 C1 H5 111.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.133      
2 Br 0.004      
3 Cl 0.030      
4 F -0.199      
5 H 0.298      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.304 0.133 1.312 1.353
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.271 0.436 1.171
y 0.436 -42.263 1.268
z 1.171 1.268 -39.608
Traceless
 xyz
x -0.335 0.436 1.171
y 0.436 -1.824 1.268
z 1.171 1.268 2.159
Polar
3z2-r24.318
x2-y20.992
xy0.436
xz1.171
yz1.268


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.143 -0.309 0.051
y -0.309 4.595 0.289
z 0.051 0.289 3.594


<r2> (average value of r2) Å2
<r2> 178.714
(<r2>)1/2 13.368