Vibrational Frequencies calculated at HSEh1PBE/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' |
3157 |
3002 |
24.58 |
|
|
|
2 |
A' |
3129 |
2976 |
16.14 |
|
|
|
3 |
A' |
3086 |
2935 |
10.96 |
|
|
|
4 |
A' |
3069 |
2919 |
22.51 |
|
|
|
5 |
A' |
1535 |
1459 |
6.50 |
|
|
|
6 |
A' |
1519 |
1445 |
1.20 |
|
|
|
7 |
A' |
1511 |
1437 |
1.78 |
|
|
|
8 |
A' |
1439 |
1369 |
2.40 |
|
|
|
9 |
A' |
1384 |
1316 |
6.64 |
|
|
|
10 |
A' |
1268 |
1206 |
40.94 |
|
|
|
11 |
A' |
1135 |
1080 |
1.93 |
|
|
|
12 |
A' |
1067 |
1015 |
1.53 |
|
|
|
13 |
A' |
922 |
877 |
10.53 |
|
|
|
14 |
A' |
666 |
633 |
23.72 |
|
|
|
15 |
A' |
313 |
298 |
1.85 |
|
|
|
16 |
A' |
215 |
204 |
1.50 |
|
|
|
17 |
A" |
3197 |
3041 |
10.95 |
|
|
|
18 |
A" |
3149 |
2994 |
34.07 |
|
|
|
19 |
A" |
3123 |
2970 |
0.15 |
|
|
|
20 |
A" |
1527 |
1452 |
9.33 |
|
|
|
21 |
A" |
1334 |
1269 |
0.01 |
|
|
|
22 |
A" |
1256 |
1194 |
0.26 |
|
|
|
23 |
A" |
1071 |
1018 |
2.35 |
|
|
|
24 |
A" |
862 |
820 |
0.04 |
|
|
|
25 |
A" |
753 |
716 |
4.95 |
|
|
|
26 |
A" |
242 |
230 |
0.03 |
|
|
|
27 |
A" |
120 |
114 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21022.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 19992.7 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.345 |
|
|
|
2 |
C |
-0.316 |
|
|
|
3 |
C |
-0.525 |
|
|
|
4 |
Br |
-0.145 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.212 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.188 |
|
|
|
9 |
H |
0.184 |
|
|
|
10 |
H |
0.174 |
|
|
|
11 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.314 |
1.819 |
0.000 |
2.244 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.256 |
0.091 |
0.000 |
y |
0.091 |
-37.374 |
0.000 |
z |
0.000 |
0.000 |
-38.193 |
|
Traceless |
| x | y | z |
x |
-0.472 |
0.091 |
0.000 |
y |
0.091 |
0.850 |
0.000 |
z |
0.000 |
0.000 |
-0.378 |
|
Polar |
3z2-r2 | -0.756 |
x2-y2 | -0.881 |
xy | 0.091 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.754 |
1.700 |
0.000 |
y |
1.700 |
8.051 |
0.000 |
z |
0.000 |
0.000 |
5.958 |
<r2> (average value of r
2) Å
2
<r2> |
206.141 |
(<r2>)1/2 |
14.358 |