Vibrational Frequencies calculated at B97D3/6-31+G**
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 |
3065 |
3012 |
49.31 |
|
|
|
2 |
A1 |
2982 |
2930 |
6.17 |
|
|
|
3 |
A1 |
2147 |
2110 |
207.10 |
|
|
|
4 |
A1 |
1456 |
1431 |
13.67 |
|
|
|
5 |
A1 |
1278 |
1256 |
6.75 |
|
|
|
6 |
A1 |
869 |
854 |
57.03 |
|
|
|
7 |
A1 |
680 |
668 |
0.00 |
|
|
|
8 |
A1 |
592 |
582 |
2.16 |
|
|
|
9 |
A1 |
231 |
227 |
1.94 |
|
|
|
10 |
A2 |
3069 |
3016 |
0.00 |
|
|
|
11 |
A2 |
1433 |
1409 |
0.00 |
|
|
|
12 |
A2 |
133 |
131 |
0.00 |
|
|
|
13 |
E |
3070 |
3017 |
29.11 |
|
|
|
13 |
E |
3070 |
3017 |
29.10 |
|
|
|
14 |
E |
3063 |
3011 |
2.53 |
|
|
|
14 |
E |
3063 |
3011 |
2.53 |
|
|
|
15 |
E |
2980 |
2929 |
19.97 |
|
|
|
15 |
E |
2980 |
2929 |
19.98 |
|
|
|
16 |
E |
1447 |
1422 |
5.25 |
|
|
|
16 |
E |
1447 |
1422 |
5.25 |
|
|
|
17 |
E |
1438 |
1413 |
0.18 |
|
|
|
17 |
E |
1438 |
1413 |
0.19 |
|
|
|
18 |
E |
1266 |
1244 |
31.10 |
|
|
|
18 |
E |
1266 |
1244 |
31.10 |
|
|
|
19 |
E |
903 |
887 |
168.83 |
|
|
|
19 |
E |
903 |
887 |
168.83 |
|
|
|
20 |
E |
844 |
829 |
9.96 |
|
|
|
20 |
E |
844 |
829 |
9.96 |
|
|
|
21 |
E |
681 |
669 |
16.84 |
|
|
|
21 |
E |
681 |
669 |
16.83 |
|
|
|
22 |
E |
611 |
600 |
11.38 |
|
|
|
22 |
E |
611 |
600 |
11.38 |
|
|
|
23 |
E |
198 |
194 |
0.97 |
|
|
|
23 |
E |
198 |
194 |
0.97 |
|
|
|
24 |
E |
150 |
147 |
0.00 |
|
|
|
24 |
E |
150 |
147 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25617.5 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 25176.8 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.741 |
|
|
|
2 |
H |
-0.122 |
|
|
|
3 |
C |
-0.708 |
|
|
|
4 |
C |
-0.708 |
|
|
|
5 |
C |
-0.708 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.164 |
|
|
|
9 |
H |
0.168 |
|
|
|
10 |
H |
0.168 |
|
|
|
11 |
H |
0.168 |
|
|
|
12 |
H |
0.168 |
|
|
|
13 |
H |
0.168 |
|
|
|
14 |
H |
0.168 |
|
|
|
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 |
-0.550 |
0.550 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.945 |
0.000 |
0.000 |
y |
0.000 |
-35.945 |
0.000 |
z |
0.000 |
0.000 |
-36.938 |
|
Traceless |
| x | y | z |
x |
0.497 |
0.000 |
0.000 |
y |
0.000 |
0.497 |
0.000 |
z |
0.000 |
0.000 |
-0.993 |
|
Polar |
3z2-r2 | -1.987 |
x2-y2 | 0.000 |
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 |
9.926 |
0.000 |
0.000 |
y |
0.000 |
9.926 |
0.000 |
z |
0.000 |
0.000 |
8.766 |
<r2> (average value of r
2) Å
2
<r2> |
140.329 |
(<r2>)1/2 |
11.846 |