Vibrational Frequencies calculated at BLYP/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3068 |
3060 |
2.25 |
100.71 |
0.07 |
0.13 |
2 |
A1 |
1393 |
1389 |
0.39 |
18.06 |
0.62 |
0.77 |
3 |
A1 |
533 |
532 |
4.15 |
14.17 |
0.12 |
0.21 |
4 |
A1 |
158 |
158 |
0.05 |
7.57 |
0.47 |
0.64 |
5 |
A2 |
1068 |
1066 |
0.00 |
4.64 |
0.75 |
0.86 |
6 |
B1 |
3158 |
3150 |
0.81 |
55.90 |
0.75 |
0.86 |
7 |
B1 |
785 |
783 |
5.79 |
2.87 |
0.75 |
0.86 |
8 |
B2 |
1179 |
1176 |
81.59 |
1.61 |
0.75 |
0.86 |
9 |
B2 |
555 |
553 |
136.45 |
6.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5948.2 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5933.3 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 BLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.207 |
|
|
|
2 |
H |
0.175 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
Br |
-0.072 |
|
|
|
5 |
Br |
-0.072 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.556 |
1.556 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.666 |
0.000 |
0.000 |
y |
0.000 |
-44.982 |
0.000 |
z |
0.000 |
0.000 |
-41.200 |
|
Traceless |
| x | y | z |
x |
-0.575 |
0.000 |
0.000 |
y |
0.000 |
-2.549 |
0.000 |
z |
0.000 |
0.000 |
3.125 |
|
Polar |
3z2-r2 | 6.249 |
x2-y2 | 1.316 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.613 |
0.000 |
0.000 |
y |
0.000 |
10.640 |
0.000 |
z |
0.000 |
0.000 |
5.746 |
<r2> (average value of r
2) Å
2
<r2> |
233.978 |
(<r2>)1/2 |
15.296 |