Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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' |
3046 |
3012 |
7.10 |
95.12 |
0.22 |
0.36 |
2 |
A' |
1231 |
1217 |
57.17 |
3.80 |
0.11 |
0.21 |
3 |
A' |
1058 |
1046 |
263.00 |
0.77 |
0.71 |
0.83 |
4 |
A' |
674 |
667 |
124.69 |
13.07 |
0.10 |
0.18 |
5 |
A' |
558 |
552 |
5.28 |
2.69 |
0.16 |
0.28 |
6 |
A' |
302 |
299 |
0.94 |
5.82 |
0.22 |
0.35 |
7 |
A" |
1299 |
1285 |
6.17 |
3.03 |
0.75 |
0.86 |
8 |
A" |
1072 |
1060 |
216.33 |
1.75 |
0.75 |
0.86 |
9 |
A" |
298 |
294 |
0.08 |
1.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4768.9 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 4715.5 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.360 |
|
|
|
2 |
H |
0.235 |
|
|
|
3 |
Br |
-0.056 |
|
|
|
4 |
F |
-0.270 |
|
|
|
5 |
F |
-0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.331 |
-0.075 |
0.000 |
1.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.583 |
2.099 |
0.000 |
y |
2.099 |
-34.435 |
0.000 |
z |
0.000 |
0.000 |
-36.222 |
|
Traceless |
| x | y | z |
x |
2.746 |
2.099 |
0.000 |
y |
2.099 |
-0.033 |
0.000 |
z |
0.000 |
0.000 |
-2.713 |
|
Polar |
3z2-r2 | -5.426 |
x2-y2 | 1.852 |
xy | 2.099 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.287 |
0.349 |
0.000 |
y |
0.349 |
7.440 |
0.000 |
z |
0.000 |
0.000 |
5.488 |
<r2> (average value of r
2) Å
2
<r2> |
128.301 |
(<r2>)1/2 |
11.327 |