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 |
3070 |
3048 |
1.88 |
79.14 |
0.23 |
0.37 |
2 |
A |
1271 |
1263 |
9.70 |
4.18 |
0.69 |
0.81 |
3 |
A |
1164 |
1156 |
58.38 |
2.30 |
0.48 |
0.65 |
4 |
A |
1056 |
1049 |
190.76 |
0.78 |
0.64 |
0.78 |
5 |
A |
726 |
721 |
203.17 |
3.02 |
0.54 |
0.70 |
6 |
A |
627 |
622 |
75.30 |
10.03 |
0.13 |
0.23 |
7 |
A |
410 |
407 |
0.77 |
5.09 |
0.22 |
0.36 |
8 |
A |
298 |
296 |
0.75 |
3.40 |
0.47 |
0.64 |
9 |
A |
211 |
210 |
0.06 |
4.99 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 4416.6 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 4386.2 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 |
0.134 |
|
|
|
2 |
Br |
-0.053 |
|
|
|
3 |
Cl |
-0.071 |
|
|
|
4 |
F |
-0.116 |
|
|
|
5 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.117 |
0.083 |
1.160 |
1.169 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.524 |
0.143 |
0.996 |
y |
0.143 |
-42.687 |
1.255 |
z |
0.996 |
1.255 |
-40.276 |
|
Traceless |
| x | y | z |
x |
-0.043 |
0.143 |
0.996 |
y |
0.143 |
-1.787 |
1.255 |
z |
0.996 |
1.255 |
1.830 |
|
Polar |
3z2-r2 | 3.659 |
x2-y2 | 1.163 |
xy | 0.143 |
xz | 0.996 |
yz | 1.255 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.959 |
-0.236 |
0.082 |
y |
-0.236 |
5.874 |
0.290 |
z |
0.082 |
0.290 |
4.863 |
<r2> (average value of r
2) Å
2
<r2> |
182.622 |
(<r2>)1/2 |
13.514 |