Vibrational Frequencies calculated at B3LYPultrafine/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' |
1071 |
1071 |
161.32 |
5.05 |
0.32 |
0.48 |
2 |
A' |
764 |
764 |
216.30 |
6.16 |
0.57 |
0.73 |
3 |
A' |
456 |
456 |
0.68 |
12.31 |
0.02 |
0.04 |
4 |
A' |
337 |
337 |
0.34 |
3.13 |
0.36 |
0.53 |
5 |
A' |
261 |
261 |
0.51 |
8.02 |
0.10 |
0.19 |
6 |
A' |
157 |
157 |
0.10 |
2.20 |
0.53 |
0.70 |
7 |
A" |
717 |
717 |
227.36 |
8.10 |
0.75 |
0.86 |
8 |
A" |
303 |
303 |
0.54 |
2.61 |
0.75 |
0.86 |
9 |
A" |
191 |
191 |
0.13 |
1.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2127.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2127.4 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 B3LYPultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.086 |
|
|
|
2 |
F |
-0.597 |
|
|
|
3 |
Cl |
-0.364 |
|
|
|
4 |
Br |
-0.063 |
|
|
|
5 |
Br |
-0.063 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.316 |
-0.289 |
0.000 |
0.428 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.244 |
1.083 |
0.000 |
y |
1.083 |
-59.162 |
0.000 |
z |
0.000 |
0.000 |
-57.700 |
|
Traceless |
| x | y | z |
x |
-1.813 |
1.083 |
0.000 |
y |
1.083 |
-0.190 |
0.000 |
z |
0.000 |
0.000 |
2.003 |
|
Polar |
3z2-r2 | 4.006 |
x2-y2 | -1.082 |
xy | 1.083 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.486 |
1.187 |
0.000 |
y |
1.187 |
10.877 |
0.000 |
z |
0.000 |
0.000 |
12.755 |
<r2> (average value of r
2) Å
2
<r2> |
346.375 |
(<r2>)1/2 |
18.611 |