Vibrational Frequencies calculated at HF/LANL2DZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3462 |
3116 |
12.78 |
|
|
|
2 |
A' |
1424 |
1281 |
133.71 |
|
|
|
3 |
A' |
1125 |
1012 |
294.30 |
|
|
|
4 |
A' |
735 |
661 |
115.46 |
|
|
|
5 |
A' |
562 |
505 |
13.77 |
|
|
|
6 |
A' |
326 |
294 |
1.54 |
|
|
|
7 |
A" |
1466 |
1320 |
20.54 |
|
|
|
8 |
A" |
1185 |
1066 |
255.69 |
|
|
|
9 |
A" |
319 |
287 |
1.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5301.4 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 4770.7 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.265 |
|
|
|
2 |
H |
0.265 |
|
|
|
3 |
Br |
0.064 |
|
|
|
4 |
F |
-0.297 |
|
|
|
5 |
F |
-0.297 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.172 |
0.705 |
0.000 |
2.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.831 |
2.950 |
0.000 |
y |
2.950 |
-33.507 |
0.000 |
z |
0.000 |
0.000 |
-35.039 |
|
Traceless |
| x | y | z |
x |
5.441 |
2.950 |
0.000 |
y |
2.950 |
-1.572 |
0.000 |
z |
0.000 |
0.000 |
-3.870 |
|
Polar |
3z2-r2 | -7.739 |
x2-y2 | 4.675 |
xy | 2.950 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.883 |
0.726 |
0.000 |
y |
0.726 |
5.246 |
0.000 |
z |
0.000 |
0.000 |
1.935 |
<r2> (average value of r
2) Å
2
<r2> |
101.765 |
(<r2>)1/2 |
10.088 |