Vibrational Frequencies calculated at HSEh1PBE/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' |
3131 |
3004 |
32.78 |
|
|
|
2 |
A' |
3109 |
2983 |
20.58 |
|
|
|
3 |
A' |
3068 |
2944 |
12.02 |
|
|
|
4 |
A' |
3050 |
2927 |
27.17 |
|
|
|
5 |
A' |
1521 |
1460 |
9.74 |
|
|
|
6 |
A' |
1505 |
1444 |
1.71 |
|
|
|
7 |
A' |
1495 |
1434 |
2.45 |
|
|
|
8 |
A' |
1424 |
1367 |
3.99 |
|
|
|
9 |
A' |
1374 |
1319 |
9.65 |
|
|
|
10 |
A' |
1269 |
1218 |
39.25 |
|
|
|
11 |
A' |
1129 |
1084 |
2.34 |
|
|
|
12 |
A' |
1059 |
1016 |
1.70 |
|
|
|
13 |
A' |
918 |
881 |
11.19 |
|
|
|
14 |
A' |
663 |
636 |
24.73 |
|
|
|
15 |
A' |
312 |
300 |
1.75 |
|
|
|
16 |
A' |
214 |
205 |
1.47 |
|
|
|
17 |
A" |
3174 |
3046 |
15.93 |
|
|
|
18 |
A" |
3126 |
2999 |
41.77 |
|
|
|
19 |
A" |
3101 |
2975 |
0.01 |
|
|
|
20 |
A" |
1515 |
1453 |
11.51 |
|
|
|
21 |
A" |
1334 |
1280 |
0.00 |
|
|
|
22 |
A" |
1252 |
1201 |
0.53 |
|
|
|
23 |
A" |
1075 |
1032 |
3.41 |
|
|
|
24 |
A" |
863 |
828 |
0.00 |
|
|
|
25 |
A" |
750 |
720 |
5.52 |
|
|
|
26 |
A" |
241 |
231 |
0.06 |
|
|
|
27 |
A" |
118 |
113 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20894.3 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 20050.2 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.537 |
|
|
|
2 |
C |
-0.445 |
|
|
|
3 |
C |
-0.666 |
|
|
|
4 |
Br |
-0.061 |
|
|
|
5 |
H |
0.268 |
|
|
|
6 |
H |
0.268 |
|
|
|
7 |
H |
0.241 |
|
|
|
8 |
H |
0.241 |
|
|
|
9 |
H |
0.238 |
|
|
|
10 |
H |
0.227 |
|
|
|
11 |
H |
0.227 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.335 |
1.860 |
0.000 |
2.289 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.893 |
0.082 |
0.000 |
y |
0.082 |
-38.140 |
0.000 |
z |
0.000 |
0.000 |
-38.759 |
|
Traceless |
| x | y | z |
x |
-0.444 |
0.082 |
0.000 |
y |
0.082 |
0.686 |
0.000 |
z |
0.000 |
0.000 |
-0.242 |
|
Polar |
3z2-r2 | -0.485 |
x2-y2 | -0.753 |
xy | 0.082 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.073 |
1.968 |
0.000 |
y |
1.968 |
8.544 |
0.000 |
z |
0.000 |
0.000 |
5.899 |
<r2> (average value of r
2) Å
2
<r2> |
206.881 |
(<r2>)1/2 |
14.383 |