Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3224 |
2983 |
1.36 |
46.28 |
0.13 |
0.23 |
2 |
A' |
1573 |
1455 |
0.32 |
17.78 |
0.71 |
0.83 |
3 |
A' |
1278 |
1182 |
70.61 |
2.91 |
0.74 |
0.85 |
4 |
A' |
699 |
647 |
75.65 |
6.07 |
0.75 |
0.86 |
5 |
A' |
547 |
507 |
11.06 |
14.92 |
0.18 |
0.31 |
6 |
A' |
153 |
142 |
0.43 |
6.06 |
0.51 |
0.67 |
7 |
A" |
3344 |
3094 |
1.50 |
35.28 |
0.75 |
0.86 |
8 |
A" |
1194 |
1105 |
0.00 |
12.72 |
0.75 |
0.86 |
9 |
A" |
808 |
748 |
0.58 |
2.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6410.2 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 5930.7 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.265 |
|
|
|
2 |
Br |
0.024 |
|
|
|
3 |
I |
0.029 |
|
|
|
4 |
H |
0.106 |
|
|
|
5 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.236 |
1.334 |
0.000 |
1.354 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.803 |
-0.997 |
0.000 |
y |
-0.997 |
-47.639 |
0.000 |
z |
0.000 |
0.000 |
-48.988 |
|
Traceless |
| x | y | z |
x |
-2.489 |
-0.997 |
0.000 |
y |
-0.997 |
2.256 |
0.000 |
z |
0.000 |
0.000 |
0.233 |
|
Polar |
3z2-r2 | 0.465 |
x2-y2 | -3.164 |
xy | -0.997 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.403 |
1.899 |
0.000 |
y |
1.899 |
3.154 |
0.000 |
z |
0.000 |
0.000 |
1.056 |
<r2> (average value of r
2) Å
2
<r2> |
310.563 |
(<r2>)1/2 |
17.623 |