Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3205 |
3051 |
0.01 |
73.74 |
0.24 |
0.39 |
2 |
A' |
1321 |
1258 |
15.71 |
4.75 |
0.60 |
0.75 |
3 |
A' |
1108 |
1054 |
196.87 |
1.89 |
0.65 |
0.79 |
4 |
A' |
635 |
604 |
26.05 |
13.17 |
0.06 |
0.11 |
5 |
A' |
364 |
347 |
0.23 |
4.83 |
0.14 |
0.25 |
6 |
A' |
176 |
168 |
0.00 |
3.12 |
0.47 |
0.64 |
7 |
A" |
1215 |
1156 |
86.60 |
2.58 |
0.75 |
0.86 |
8 |
A" |
711 |
677 |
207.26 |
4.88 |
0.75 |
0.86 |
9 |
A" |
301 |
286 |
0.01 |
2.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4517.9 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 4300.1 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.006 |
|
|
|
2 |
H |
0.225 |
|
|
|
3 |
F |
-0.163 |
|
|
|
4 |
Br |
-0.028 |
|
|
|
5 |
Br |
-0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.201 |
0.393 |
0.000 |
1.264 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.296 |
-2.386 |
0.000 |
y |
-2.386 |
-46.922 |
0.000 |
z |
0.000 |
0.000 |
-46.877 |
|
Traceless |
| x | y | z |
x |
-1.397 |
-2.386 |
0.000 |
y |
-2.386 |
0.665 |
0.000 |
z |
0.000 |
0.000 |
0.731 |
|
Polar |
3z2-r2 | 1.463 |
x2-y2 | -1.375 |
xy | -2.386 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.824 |
0.220 |
0.000 |
y |
0.220 |
6.703 |
0.000 |
z |
0.000 |
0.000 |
10.010 |
<r2> (average value of r
2) Å
2
<r2> |
251.909 |
(<r2>)1/2 |
15.872 |