Vibrational Frequencies calculated at BLYP/cc-pVTZ-PP
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' |
3120 |
3120 |
0.50 |
102.83 |
0.26 |
0.41 |
2 |
A' |
605 |
605 |
11.14 |
4.63 |
0.40 |
0.57 |
3 |
A' |
444 |
444 |
18.03 |
20.46 |
0.07 |
0.13 |
4 |
A' |
174 |
174 |
0.05 |
4.75 |
0.44 |
0.61 |
5 |
A" |
1129 |
1129 |
51.11 |
1.05 |
0.75 |
0.86 |
6 |
A" |
696 |
696 |
146.42 |
2.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3084.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3084.3 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/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.261 |
|
|
|
2 |
H |
0.146 |
|
|
|
3 |
Br |
0.058 |
|
|
|
4 |
Br |
0.058 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.489 |
0.468 |
0.000 |
0.676 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.938 |
-0.999 |
0.000 |
y |
-0.999 |
-40.628 |
0.000 |
z |
0.000 |
0.000 |
-40.550 |
|
Traceless |
| x | y | z |
x |
-2.349 |
-0.999 |
0.000 |
y |
-0.999 |
1.116 |
0.000 |
z |
0.000 |
0.000 |
1.233 |
|
Polar |
3z2-r2 | 2.467 |
x2-y2 | -2.310 |
xy | -0.999 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.952 |
-0.159 |
0.000 |
y |
-0.159 |
6.250 |
0.000 |
z |
0.000 |
0.000 |
11.610 |
<r2> (average value of r
2) Å
2
<r2> |
168.941 |
(<r2>)1/2 |
12.998 |