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 |
30.82 |
68.89 |
0.48 |
0.65 |
2 |
A' |
3115 |
2989 |
3.82 |
130.42 |
0.23 |
0.37 |
3 |
A' |
3053 |
2930 |
21.52 |
166.18 |
0.07 |
0.13 |
4 |
A' |
1514 |
1453 |
3.82 |
8.75 |
0.75 |
0.86 |
5 |
A' |
1499 |
1439 |
1.90 |
10.67 |
0.73 |
0.84 |
6 |
A' |
1424 |
1366 |
8.85 |
4.21 |
0.75 |
0.86 |
7 |
A' |
1298 |
1245 |
58.38 |
4.24 |
0.67 |
0.80 |
8 |
A' |
1099 |
1054 |
0.16 |
3.70 |
0.45 |
0.62 |
9 |
A' |
989 |
949 |
18.05 |
4.85 |
0.70 |
0.82 |
10 |
A' |
579 |
556 |
16.07 |
18.22 |
0.26 |
0.42 |
11 |
A' |
289 |
277 |
2.18 |
2.23 |
0.51 |
0.67 |
12 |
A" |
3184 |
3056 |
14.61 |
27.90 |
0.75 |
0.86 |
13 |
A" |
3147 |
3020 |
8.11 |
93.45 |
0.75 |
0.86 |
14 |
A" |
1499 |
1439 |
12.12 |
11.56 |
0.75 |
0.86 |
15 |
A" |
1279 |
1228 |
1.10 |
3.42 |
0.75 |
0.86 |
16 |
A" |
1050 |
1008 |
0.38 |
5.45 |
0.75 |
0.86 |
17 |
A" |
780 |
748 |
6.10 |
0.24 |
0.75 |
0.86 |
18 |
A" |
269 |
259 |
0.00 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14598.9 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 14009.1 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 |
-0.654 |
|
|
|
2 |
C |
-0.541 |
|
|
|
3 |
Br |
-0.067 |
|
|
|
4 |
H |
0.270 |
|
|
|
5 |
H |
0.270 |
|
|
|
6 |
H |
0.232 |
|
|
|
7 |
H |
0.245 |
|
|
|
8 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.489 |
-2.141 |
0.000 |
2.196 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.980 |
-1.067 |
0.000 |
y |
-1.067 |
-30.025 |
0.000 |
z |
0.000 |
0.000 |
-32.252 |
|
Traceless |
| x | y | z |
x |
-0.841 |
-1.067 |
0.000 |
y |
-1.067 |
2.091 |
0.000 |
z |
0.000 |
0.000 |
-1.249 |
|
Polar |
3z2-r2 | -2.498 |
x2-y2 | -1.955 |
xy | -1.067 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.885 |
-0.251 |
0.000 |
y |
-0.251 |
7.807 |
0.000 |
z |
0.000 |
0.000 |
4.463 |
<r2> (average value of r
2) Å
2
<r2> |
105.727 |
(<r2>)1/2 |
10.282 |