Vibrational Frequencies calculated at mPW1PW91/daug-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' |
3149 |
3149 |
7.00 |
85.97 |
0.21 |
0.35 |
2 |
A' |
1299 |
1299 |
69.92 |
4.22 |
0.09 |
0.17 |
3 |
A' |
1129 |
1129 |
275.05 |
1.00 |
0.72 |
0.83 |
4 |
A' |
717 |
717 |
121.78 |
14.29 |
0.11 |
0.20 |
5 |
A' |
590 |
590 |
5.62 |
2.21 |
0.16 |
0.28 |
6 |
A' |
323 |
323 |
0.28 |
5.31 |
0.22 |
0.36 |
7 |
A" |
1371 |
1371 |
10.26 |
2.67 |
0.75 |
0.86 |
8 |
A" |
1157 |
1157 |
214.12 |
1.55 |
0.75 |
0.86 |
9 |
A" |
315 |
315 |
0.15 |
0.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5024.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5024.5 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 mPW1PW91/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.295 |
|
|
|
2 |
H |
0.501 |
|
|
|
3 |
Br |
-0.518 |
|
|
|
4 |
F |
-0.639 |
|
|
|
5 |
F |
-0.639 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.373 |
-0.038 |
0.000 |
1.373 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.188 |
2.126 |
0.000 |
y |
2.126 |
-34.184 |
0.000 |
z |
0.000 |
0.000 |
-35.935 |
|
Traceless |
| x | y | z |
x |
2.871 |
2.126 |
0.000 |
y |
2.126 |
-0.123 |
0.000 |
z |
0.000 |
0.000 |
-2.748 |
|
Polar |
3z2-r2 | -5.497 |
x2-y2 | 1.996 |
xy | 2.126 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.024 |
0.336 |
0.000 |
y |
0.336 |
6.928 |
0.000 |
z |
0.000 |
0.000 |
5.159 |
<r2> (average value of r
2) Å
2
<r2> |
125.496 |
(<r2>)1/2 |
11.203 |