Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3115 |
2882 |
13.84 |
47.93 |
0.39 |
0.56 |
2 |
A' |
1336 |
1236 |
37.49 |
6.18 |
0.70 |
0.82 |
3 |
A' |
1176 |
1088 |
79.18 |
2.23 |
0.64 |
0.78 |
4 |
A' |
613 |
568 |
21.33 |
8.27 |
0.14 |
0.24 |
5 |
A' |
359 |
332 |
3.59 |
4.89 |
0.26 |
0.41 |
6 |
A' |
163 |
151 |
0.28 |
4.63 |
0.55 |
0.71 |
7 |
A" |
1220 |
1129 |
67.37 |
8.04 |
0.75 |
0.86 |
8 |
A" |
687 |
635 |
156.67 |
4.78 |
0.75 |
0.86 |
9 |
A" |
287 |
266 |
0.77 |
2.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4477.6 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 4142.7 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.054 |
|
|
|
2 |
H |
0.101 |
|
|
|
3 |
F |
-0.020 |
|
|
|
4 |
Br |
-0.014 |
|
|
|
5 |
Br |
-0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.386 |
1.190 |
0.000 |
1.251 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.354 |
-0.782 |
0.000 |
y |
-0.782 |
-41.515 |
0.000 |
z |
0.000 |
0.000 |
-44.264 |
|
Traceless |
| x | y | z |
x |
0.535 |
-0.782 |
0.000 |
y |
-0.782 |
1.794 |
0.000 |
z |
0.000 |
0.000 |
-2.329 |
|
Polar |
3z2-r2 | -4.659 |
x2-y2 | -0.840 |
xy | -0.782 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.206 |
0.307 |
0.000 |
y |
0.307 |
2.530 |
0.000 |
z |
0.000 |
0.000 |
5.473 |
<r2> (average value of r
2) Å
2
<r2> |
271.303 |
(<r2>)1/2 |
16.471 |