Vibrational Frequencies calculated at B2PLYP/6-311G*
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' |
3200 |
3200 |
3.07 |
74.50 |
0.27 |
0.42 |
2 |
A' |
1356 |
1356 |
21.32 |
6.22 |
0.72 |
0.84 |
3 |
A' |
1102 |
1102 |
200.46 |
1.50 |
0.70 |
0.82 |
4 |
A' |
625 |
625 |
26.05 |
11.36 |
0.13 |
0.23 |
5 |
A' |
358 |
358 |
0.56 |
5.77 |
0.20 |
0.34 |
6 |
A' |
170 |
170 |
0.00 |
4.89 |
0.50 |
0.67 |
7 |
A" |
1227 |
1227 |
104.20 |
3.43 |
0.75 |
0.86 |
8 |
A" |
701 |
701 |
217.67 |
5.31 |
0.75 |
0.86 |
9 |
A" |
299 |
299 |
0.13 |
2.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4518.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4518.5 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 B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.129 |
|
|
|
2 |
H |
0.281 |
|
|
|
3 |
F |
-0.187 |
|
|
|
4 |
Br |
0.017 |
|
|
|
5 |
Br |
0.017 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.215 |
0.453 |
0.000 |
1.297 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.163 |
-2.143 |
0.005 |
y |
-2.143 |
-47.032 |
0.017 |
z |
0.005 |
0.017 |
-47.195 |
|
Traceless |
| x | y | z |
x |
-1.049 |
-2.143 |
0.005 |
y |
-2.143 |
0.647 |
0.017 |
z |
0.005 |
0.017 |
0.402 |
|
Polar |
3z2-r2 | 0.804 |
x2-y2 | -1.131 |
xy | -2.143 |
xz | 0.005 |
yz | 0.017 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.094 |
0.189 |
-0.000 |
y |
0.189 |
5.388 |
-0.002 |
z |
-0.000 |
-0.002 |
9.113 |
<r2> (average value of r
2) Å
2
<r2> |
257.974 |
(<r2>)1/2 |
16.062 |