Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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' |
3098 |
2990 |
27.12 |
73.47 |
0.20 |
0.33 |
2 |
A' |
3085 |
2977 |
0.04 |
130.08 |
0.24 |
0.39 |
3 |
A' |
3022 |
2917 |
21.07 |
221.68 |
0.07 |
0.13 |
4 |
A' |
1509 |
1456 |
1.89 |
3.29 |
0.75 |
0.86 |
5 |
A' |
1494 |
1442 |
0.87 |
5.36 |
0.72 |
0.84 |
6 |
A' |
1415 |
1366 |
3.50 |
1.61 |
0.54 |
0.70 |
7 |
A' |
1271 |
1227 |
53.44 |
7.03 |
0.26 |
0.41 |
8 |
A' |
1076 |
1038 |
0.08 |
3.84 |
0.12 |
0.21 |
9 |
A' |
968 |
935 |
16.44 |
3.38 |
0.69 |
0.82 |
10 |
A' |
559 |
540 |
17.18 |
20.77 |
0.17 |
0.29 |
11 |
A' |
275 |
265 |
2.24 |
2.83 |
0.27 |
0.43 |
12 |
A" |
3154 |
3045 |
8.33 |
31.65 |
0.75 |
0.86 |
13 |
A" |
3113 |
3004 |
8.68 |
70.78 |
0.75 |
0.86 |
14 |
A" |
1492 |
1440 |
8.98 |
5.57 |
0.75 |
0.86 |
15 |
A" |
1267 |
1223 |
0.15 |
0.76 |
0.75 |
0.86 |
16 |
A" |
1029 |
993 |
0.06 |
1.22 |
0.75 |
0.86 |
17 |
A" |
766 |
740 |
3.10 |
0.01 |
0.75 |
0.86 |
18 |
A" |
251 |
242 |
0.01 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14421.9 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 13920.0 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.296 |
|
|
|
2 |
C |
-0.169 |
|
|
|
3 |
Br |
-0.181 |
|
|
|
4 |
H |
0.114 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.096 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.468 |
-2.201 |
0.000 |
2.250 |
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 |
6.756 |
-0.027 |
0.000 |
y |
-0.027 |
9.245 |
0.000 |
z |
0.000 |
0.000 |
6.339 |
<r2> (average value of r
2) Å
2
<r2> |
106.279 |
(<r2>)1/2 |
10.309 |