Vibrational Frequencies calculated at B3LYP/SDD
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' |
3162 |
3040 |
5.51 |
125.37 |
0.06 |
0.11 |
2 |
A' |
1431 |
1376 |
0.09 |
19.23 |
0.55 |
0.71 |
3 |
A' |
1220 |
1172 |
85.87 |
1.10 |
0.49 |
0.66 |
4 |
A' |
575 |
553 |
116.14 |
9.17 |
0.62 |
0.76 |
5 |
A' |
496 |
477 |
9.51 |
23.99 |
0.15 |
0.26 |
6 |
A' |
141 |
136 |
0.00 |
11.78 |
0.59 |
0.75 |
7 |
A" |
3270 |
3144 |
0.08 |
64.47 |
0.75 |
0.86 |
8 |
A" |
1108 |
1065 |
0.01 |
12.44 |
0.75 |
0.86 |
9 |
A" |
779 |
749 |
15.08 |
8.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6091.3 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 5855.6 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.818 |
|
|
|
2 |
Br |
0.055 |
|
|
|
3 |
I |
0.128 |
|
|
|
4 |
H |
0.318 |
|
|
|
5 |
H |
0.318 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.972 |
1.310 |
0.000 |
1.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.077 |
-0.596 |
0.000 |
y |
-0.596 |
-39.285 |
0.000 |
z |
0.000 |
0.000 |
-42.668 |
|
Traceless |
| x | y | z |
x |
-3.100 |
-0.596 |
0.000 |
y |
-0.596 |
4.087 |
0.000 |
z |
0.000 |
0.000 |
-0.988 |
|
Polar |
3z2-r2 | -1.975 |
x2-y2 | -4.792 |
xy | -0.596 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.060 |
2.884 |
0.000 |
y |
2.884 |
5.918 |
0.000 |
z |
0.000 |
0.000 |
2.667 |
<r2> (average value of r
2) Å
2
<r2> |
86.122 |
(<r2>)1/2 |
9.280 |