Vibrational Frequencies calculated at TPSSh/6-31G*
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' |
3155 |
3026 |
32.92 |
|
|
|
2 |
A' |
3129 |
3002 |
25.41 |
|
|
|
3 |
A' |
3114 |
2988 |
8.58 |
|
|
|
4 |
A' |
3048 |
2924 |
37.63 |
|
|
|
5 |
A' |
1545 |
1482 |
5.55 |
|
|
|
6 |
A' |
1532 |
1470 |
7.74 |
|
|
|
7 |
A' |
1452 |
1393 |
2.94 |
|
|
|
8 |
A' |
1263 |
1212 |
43.39 |
|
|
|
9 |
A' |
1192 |
1144 |
37.75 |
|
|
|
10 |
A' |
1060 |
1017 |
6.69 |
|
|
|
11 |
A' |
891 |
855 |
8.04 |
|
|
|
12 |
A' |
530 |
508 |
20.55 |
|
|
|
13 |
A' |
391 |
375 |
2.22 |
|
|
|
14 |
A' |
288 |
276 |
2.44 |
|
|
|
15 |
A' |
256 |
246 |
0.82 |
|
|
|
16 |
A" |
3148 |
3020 |
13.08 |
|
|
|
17 |
A" |
3118 |
2991 |
4.52 |
|
|
|
18 |
A" |
3043 |
2920 |
13.86 |
|
|
|
19 |
A" |
1525 |
1463 |
0.35 |
|
|
|
20 |
A" |
1520 |
1458 |
2.09 |
|
|
|
21 |
A" |
1437 |
1378 |
6.99 |
|
|
|
22 |
A" |
1375 |
1319 |
2.31 |
|
|
|
23 |
A" |
1154 |
1107 |
1.16 |
|
|
|
24 |
A" |
957 |
918 |
0.25 |
|
|
|
25 |
A" |
948 |
909 |
1.38 |
|
|
|
26 |
A" |
278 |
267 |
0.85 |
|
|
|
27 |
A" |
237 |
228 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20793.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19948.8 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.153 |
|
|
|
2 |
Br |
-0.167 |
|
|
|
3 |
H |
0.204 |
|
|
|
4 |
C |
-0.471 |
|
|
|
5 |
C |
-0.471 |
|
|
|
6 |
H |
0.180 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.180 |
|
|
|
10 |
H |
0.165 |
|
|
|
11 |
H |
0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.474 |
-2.299 |
0.000 |
2.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.026 |
-0.373 |
0.000 |
y |
-0.373 |
9.214 |
0.000 |
z |
0.000 |
0.000 |
6.787 |
<r2> (average value of r
2) Å
2
<r2> |
157.438 |
(<r2>)1/2 |
12.547 |