Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3093 |
3053 |
1.26 |
|
|
|
2 |
A1 |
2199 |
2171 |
33.82 |
|
|
|
3 |
A1 |
1364 |
1346 |
7.27 |
|
|
|
4 |
A1 |
971 |
959 |
26.01 |
|
|
|
5 |
A1 |
915 |
903 |
21.75 |
|
|
|
6 |
A2 |
708 |
699 |
0.00 |
|
|
|
7 |
B1 |
743 |
734 |
43.59 |
|
|
|
8 |
B1 |
414 |
409 |
15.59 |
|
|
|
9 |
B2 |
3182 |
3140 |
0.36 |
|
|
|
10 |
B2 |
2223 |
2194 |
83.66 |
|
|
|
11 |
B2 |
813 |
802 |
53.16 |
|
|
|
12 |
B2 |
467 |
461 |
6.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8545.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 8434.8 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.671 |
|
|
|
2 |
Si |
0.446 |
|
|
|
3 |
H |
0.151 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
-0.038 |
|
|
|
6 |
H |
-0.038 |
|
|
|
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 |
0.674 |
0.674 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.081 |
0.000 |
0.000 |
y |
0.000 |
-20.692 |
0.000 |
z |
0.000 |
0.000 |
-20.400 |
|
Traceless |
| x | y | z |
x |
-2.535 |
0.000 |
0.000 |
y |
0.000 |
1.049 |
0.000 |
z |
0.000 |
0.000 |
1.486 |
|
Polar |
3z2-r2 | 2.973 |
x2-y2 | -2.390 |
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 |
6.213 |
0.000 |
0.000 |
y |
0.000 |
5.970 |
0.000 |
z |
0.000 |
0.000 |
9.163 |
<r2> (average value of r
2) Å
2
<r2> |
40.160 |
(<r2>)1/2 |
6.337 |