Vibrational Frequencies calculated at PBEPBE/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' |
3071 |
3039 |
28.47 |
|
|
|
2 |
A' |
3044 |
3012 |
31.94 |
|
|
|
3 |
A' |
3024 |
2993 |
1.78 |
|
|
|
4 |
A' |
2967 |
2936 |
34.91 |
|
|
|
5 |
A' |
1475 |
1459 |
9.17 |
|
|
|
6 |
A' |
1459 |
1444 |
12.42 |
|
|
|
7 |
A' |
1382 |
1367 |
7.06 |
|
|
|
8 |
A' |
1221 |
1209 |
41.98 |
|
|
|
9 |
A' |
1147 |
1135 |
35.25 |
|
|
|
10 |
A' |
1029 |
1018 |
12.91 |
|
|
|
11 |
A' |
875 |
866 |
8.95 |
|
|
|
12 |
A' |
519 |
513 |
18.55 |
|
|
|
13 |
A' |
396 |
392 |
2.10 |
|
|
|
14 |
A' |
287 |
284 |
2.64 |
|
|
|
15 |
A' |
254 |
251 |
0.98 |
|
|
|
16 |
A" |
3066 |
3034 |
13.23 |
|
|
|
17 |
A" |
3034 |
3002 |
3.90 |
|
|
|
18 |
A" |
2961 |
2930 |
11.87 |
|
|
|
19 |
A" |
1451 |
1436 |
0.43 |
|
|
|
20 |
A" |
1445 |
1430 |
3.13 |
|
|
|
21 |
A" |
1367 |
1353 |
17.38 |
|
|
|
22 |
A" |
1320 |
1306 |
1.01 |
|
|
|
23 |
A" |
1126 |
1114 |
1.91 |
|
|
|
24 |
A" |
926 |
917 |
0.52 |
|
|
|
25 |
A" |
917 |
908 |
1.75 |
|
|
|
26 |
A" |
274 |
272 |
0.60 |
|
|
|
27 |
A" |
236 |
233 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20135.9 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 19926.5 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.352 |
|
|
|
2 |
Br |
-0.069 |
|
|
|
3 |
H |
0.261 |
|
|
|
4 |
C |
-0.613 |
|
|
|
5 |
C |
-0.613 |
|
|
|
6 |
H |
0.232 |
|
|
|
7 |
H |
0.220 |
|
|
|
8 |
H |
0.240 |
|
|
|
9 |
H |
0.232 |
|
|
|
10 |
H |
0.220 |
|
|
|
11 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.476 |
-2.256 |
0.000 |
2.306 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.793 |
-0.754 |
0.000 |
y |
-0.754 |
-37.612 |
0.000 |
z |
0.000 |
0.000 |
-38.798 |
|
Traceless |
| x | y | z |
x |
-0.588 |
-0.754 |
0.000 |
y |
-0.754 |
1.184 |
0.000 |
z |
0.000 |
0.000 |
-0.596 |
|
Polar |
3z2-r2 | -1.191 |
x2-y2 | -1.181 |
xy | -0.754 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.250 |
-0.389 |
0.000 |
y |
-0.389 |
10.097 |
0.000 |
z |
0.000 |
0.000 |
7.358 |
<r2> (average value of r
2) Å
2
<r2> |
159.289 |
(<r2>)1/2 |
12.621 |