Vibrational Frequencies calculated at PBEPBE/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' |
3045 |
3024 |
12.99 |
|
|
|
2 |
A' |
1235 |
1227 |
64.60 |
|
|
|
3 |
A' |
1071 |
1063 |
263.71 |
|
|
|
4 |
A' |
671 |
666 |
125.47 |
|
|
|
5 |
A' |
562 |
558 |
6.52 |
|
|
|
6 |
A' |
300 |
298 |
1.59 |
|
|
|
7 |
A" |
1311 |
1302 |
10.49 |
|
|
|
8 |
A" |
1094 |
1087 |
211.37 |
|
|
|
9 |
A" |
298 |
296 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4793.4 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 4760.3 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.288 |
|
|
|
2 |
H |
0.056 |
|
|
|
3 |
Br |
-0.100 |
|
|
|
4 |
F |
-0.121 |
|
|
|
5 |
F |
-0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.308 |
-0.244 |
0.000 |
1.330 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.346 |
1.925 |
0.000 |
y |
1.925 |
-33.940 |
0.000 |
z |
0.000 |
0.000 |
-35.686 |
|
Traceless |
| x | y | z |
x |
2.467 |
1.925 |
0.000 |
y |
1.925 |
0.076 |
0.000 |
z |
0.000 |
0.000 |
-2.543 |
|
Polar |
3z2-r2 | -5.087 |
x2-y2 | 1.594 |
xy | 1.925 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.027 |
0.488 |
0.000 |
y |
0.488 |
6.551 |
0.000 |
z |
0.000 |
0.000 |
4.129 |
<r2> (average value of r
2) Å
2
<r2> |
128.063 |
(<r2>)1/2 |
11.316 |