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 |
3052 |
3012 |
16.66 |
|
|
|
2 |
A1 |
2973 |
2934 |
7.39 |
|
|
|
3 |
A1 |
2139 |
2111 |
124.60 |
|
|
|
4 |
A1 |
1439 |
1420 |
1.69 |
|
|
|
5 |
A1 |
1267 |
1250 |
7.83 |
|
|
|
6 |
A1 |
943 |
931 |
93.54 |
|
|
|
7 |
A1 |
846 |
835 |
28.61 |
|
|
|
8 |
A1 |
635 |
627 |
4.87 |
|
|
|
9 |
A1 |
204 |
201 |
0.64 |
|
|
|
10 |
A2 |
3046 |
3007 |
0.00 |
|
|
|
11 |
A2 |
1431 |
1412 |
0.00 |
|
|
|
12 |
A2 |
874 |
863 |
0.00 |
|
|
|
13 |
A2 |
575 |
567 |
0.00 |
|
|
|
14 |
A2 |
147 |
145 |
0.00 |
|
|
|
15 |
B1 |
3048 |
3008 |
28.13 |
|
|
|
16 |
B1 |
2138 |
2110 |
163.88 |
|
|
|
17 |
B1 |
1444 |
1425 |
6.33 |
|
|
|
18 |
B1 |
866 |
855 |
61.15 |
|
|
|
19 |
B1 |
455 |
449 |
11.02 |
|
|
|
20 |
B1 |
165 |
163 |
0.00 |
|
|
|
21 |
B2 |
3052 |
3013 |
10.36 |
|
|
|
22 |
B2 |
2973 |
2934 |
11.27 |
|
|
|
23 |
B2 |
1432 |
1413 |
1.00 |
|
|
|
24 |
B2 |
1260 |
1243 |
20.93 |
|
|
|
25 |
B2 |
905 |
893 |
215.06 |
|
|
|
26 |
B2 |
703 |
693 |
17.53 |
|
|
|
27 |
B2 |
636 |
628 |
13.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19322.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19071.7 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.566 |
|
|
|
2 |
H |
-0.092 |
|
|
|
3 |
H |
-0.092 |
|
|
|
4 |
C |
-0.595 |
|
|
|
5 |
C |
-0.595 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
H |
0.135 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.135 |
|
|
|
11 |
H |
0.135 |
|
|
|
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 |
-0.782 |
0.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.766 |
0.000 |
0.000 |
y |
0.000 |
-28.803 |
0.000 |
z |
0.000 |
0.000 |
-30.364 |
|
Traceless |
| x | y | z |
x |
-0.182 |
0.000 |
0.000 |
y |
0.000 |
1.262 |
0.000 |
z |
0.000 |
0.000 |
-1.080 |
|
Polar |
3z2-r2 | -2.159 |
x2-y2 | -0.963 |
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 |
7.549 |
0.000 |
0.000 |
y |
0.000 |
9.239 |
0.000 |
z |
0.000 |
0.000 |
8.230 |
<r2> (average value of r
2) Å
2
<r2> |
92.662 |
(<r2>)1/2 |
9.626 |