Vibrational Frequencies calculated at B2PLYP/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' |
2505 |
2505 |
160.30 |
85.84 |
0.33 |
0.49 |
2 |
A' |
992 |
992 |
56.18 |
9.22 |
0.75 |
0.86 |
3 |
A' |
502 |
502 |
43.60 |
12.08 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 1999.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1999.6 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.426 |
|
|
|
2 |
Br |
-0.242 |
|
|
|
3 |
H |
-0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.061 |
1.868 |
0.000 |
1.869 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.837 |
-0.316 |
-0.002 |
y |
-0.316 |
-28.007 |
-0.015 |
z |
-0.002 |
-0.015 |
-25.557 |
|
Traceless |
| x | y | z |
x |
-3.054 |
-0.316 |
-0.002 |
y |
-0.316 |
-0.310 |
-0.015 |
z |
-0.002 |
-0.015 |
3.365 |
|
Polar |
3z2-r2 | 6.729 |
x2-y2 | -1.829 |
xy | -0.316 |
xz | -0.002 |
yz | -0.015 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.598 |
-0.438 |
-0.001 |
y |
-0.438 |
4.755 |
-0.001 |
z |
-0.001 |
-0.001 |
1.644 |
<r2> (average value of r
2) Å
2
<r2> |
72.456 |
(<r2>)1/2 |
8.512 |