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' |
3137 |
3137 |
33.27 |
63.08 |
0.44 |
0.61 |
2 |
A' |
3123 |
3123 |
2.84 |
130.32 |
0.25 |
0.41 |
3 |
A' |
3061 |
3061 |
21.89 |
157.39 |
0.07 |
0.13 |
4 |
A' |
1534 |
1534 |
3.34 |
8.11 |
0.75 |
0.86 |
5 |
A' |
1519 |
1519 |
1.63 |
11.90 |
0.72 |
0.84 |
6 |
A' |
1444 |
1444 |
6.60 |
3.30 |
0.75 |
0.86 |
7 |
A' |
1314 |
1314 |
61.75 |
3.94 |
0.65 |
0.79 |
8 |
A' |
1098 |
1098 |
0.30 |
4.06 |
0.41 |
0.58 |
9 |
A' |
990 |
990 |
15.51 |
5.01 |
0.74 |
0.85 |
10 |
A' |
571 |
571 |
16.61 |
19.48 |
0.27 |
0.43 |
11 |
A' |
290 |
290 |
2.03 |
2.45 |
0.49 |
0.66 |
12 |
A" |
3191 |
3191 |
15.24 |
30.61 |
0.75 |
0.86 |
13 |
A" |
3154 |
3154 |
9.35 |
89.15 |
0.75 |
0.86 |
14 |
A" |
1520 |
1520 |
10.74 |
11.69 |
0.75 |
0.86 |
15 |
A" |
1292 |
1292 |
0.89 |
3.57 |
0.75 |
0.86 |
16 |
A" |
1061 |
1061 |
0.55 |
5.56 |
0.75 |
0.86 |
17 |
A" |
788 |
788 |
5.02 |
0.25 |
0.75 |
0.86 |
18 |
A" |
270 |
270 |
0.01 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14677.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14677.5 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 |
-0.617 |
|
|
|
2 |
C |
-0.496 |
|
|
|
3 |
Br |
-0.077 |
|
|
|
4 |
H |
0.254 |
|
|
|
5 |
H |
0.254 |
|
|
|
6 |
H |
0.218 |
|
|
|
7 |
H |
0.231 |
|
|
|
8 |
H |
0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.495 |
-2.137 |
0.000 |
2.193 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.260 |
-1.095 |
0.001 |
y |
-1.095 |
-30.355 |
0.023 |
z |
0.001 |
0.023 |
-32.506 |
|
Traceless |
| x | y | z |
x |
-0.830 |
-1.095 |
0.001 |
y |
-1.095 |
2.028 |
0.023 |
z |
0.001 |
0.023 |
-1.198 |
|
Polar |
3z2-r2 | -2.396 |
x2-y2 | -1.905 |
xy | -1.095 |
xz | 0.001 |
yz | 0.023 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.844 |
-0.287 |
-0.000 |
y |
-0.287 |
7.790 |
-0.001 |
z |
-0.000 |
-0.001 |
4.437 |
<r2> (average value of r
2) Å
2
<r2> |
106.674 |
(<r2>)1/2 |
10.328 |