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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: HF/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-3169.778322
Energy at 298.15K-3169.783178
HF Energy-3169.778322
Nuclear repulsion energy323.850065
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 HF/6-311G**
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 3367 3059 5.38 71.97 0.26 0.41
2 A 1479 1343 31.72 5.31 0.72 0.84
3 A 1366 1241 116.02 4.01 0.61 0.76
4 A 1233 1120 232.94 2.99 0.69 0.82
5 A 866 787 243.41 9.07 0.71 0.83
6 A 719 653 55.65 16.49 0.17 0.30
7 A 463 421 1.47 4.98 0.28 0.44
8 A 347 315 0.24 3.59 0.52 0.68
9 A 246 223 0.06 5.28 0.54 0.70

Unscaled Zero Point Vibrational Energy (zpe) 5042.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 4581.5 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 HF/6-311G**
ABC
0.22136 0.06744 0.05336

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.565 0.459 0.407
Br2 -1.199 -0.185 -0.028
Cl3 1.827 -0.671 -0.066
F4 0.766 1.617 -0.201
H5 0.610 0.594 1.470

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.92751.75851.32381.0721
Br21.92753.06412.67222.4740
Cl31.75853.06412.52622.3321
F41.32382.67222.52621.9657
H51.07212.47402.33211.9657

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 112.382 Br2 C1 F4 109.137
Br2 C1 H5 107.696 Cl3 C1 F4 109.273
Cl3 C1 H5 108.507 F4 C1 H5 109.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.143      
2 Br -0.014      
3 Cl -0.055      
4 F -0.251      
5 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.117 -0.079 1.510 1.517
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.473 0.117 1.270
y 0.117 -43.850 1.530
z 1.270 1.530 -40.569
Traceless
 xyz
x -0.264 0.117 1.270
y 0.117 -2.329 1.530
z 1.270 1.530 2.593
Polar
3z2-r25.186
x2-y21.377
xy0.117
xz1.270
yz1.530


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.304 -0.288 0.080
y -0.288 4.358 0.365
z 0.080 0.365 3.516


<r2> (average value of r2) Å2
<r2> 178.632
(<r2>)1/2 13.365