Vibrational Frequencies calculated at mPW1PW91/6-311G**
| 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 |
3141 |
3005 |
11.56 |
|
|
|
| 2 |
A1 |
3055 |
2922 |
4.21 |
|
|
|
| 3 |
A1 |
2210 |
2114 |
117.41 |
|
|
|
| 4 |
A1 |
1467 |
1404 |
4.26 |
|
|
|
| 5 |
A1 |
1298 |
1242 |
14.13 |
|
|
|
| 6 |
A1 |
965 |
923 |
103.76 |
|
|
|
| 7 |
A1 |
869 |
832 |
36.76 |
|
|
|
| 8 |
A1 |
658 |
629 |
4.24 |
|
|
|
| 9 |
A1 |
207 |
198 |
0.79 |
|
|
|
| 10 |
A2 |
3137 |
3001 |
0.00 |
|
|
|
| 11 |
A2 |
1459 |
1396 |
0.00 |
|
|
|
| 12 |
A2 |
896 |
858 |
0.00 |
|
|
|
| 13 |
A2 |
587 |
561 |
0.00 |
|
|
|
| 14 |
A2 |
152 |
145 |
0.00 |
|
|
|
| 15 |
B1 |
3138 |
3002 |
19.95 |
|
|
|
| 16 |
B1 |
2207 |
2112 |
158.54 |
|
|
|
| 17 |
B1 |
1472 |
1408 |
11.75 |
|
|
|
| 18 |
B1 |
891 |
853 |
80.68 |
|
|
|
| 19 |
B1 |
464 |
443 |
11.51 |
|
|
|
| 20 |
B1 |
170 |
163 |
0.00 |
|
|
|
| 21 |
B2 |
3141 |
3005 |
6.40 |
|
|
|
| 22 |
B2 |
3055 |
2922 |
6.85 |
|
|
|
| 23 |
B2 |
1460 |
1397 |
2.46 |
|
|
|
| 24 |
B2 |
1291 |
1235 |
36.13 |
|
|
|
| 25 |
B2 |
927 |
887 |
239.69 |
|
|
|
| 26 |
B2 |
730 |
698 |
13.83 |
|
|
|
| 27 |
B2 |
648 |
620 |
12.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19846.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18987.6 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 mPW1PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.701 |
|
|
|
| 2 |
H |
-0.126 |
|
|
|
| 3 |
H |
-0.126 |
|
|
|
| 4 |
C |
-0.661 |
|
|
|
| 5 |
C |
-0.661 |
|
|
|
| 6 |
H |
0.149 |
|
|
|
| 7 |
H |
0.149 |
|
|
|
| 8 |
H |
0.144 |
|
|
|
| 9 |
H |
0.144 |
|
|
|
| 10 |
H |
0.144 |
|
|
|
| 11 |
H |
0.144 |
|
|
|
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 |
-0.762 |
0.762 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.479 |
0.000 |
0.000 |
| y |
0.000 |
-28.555 |
0.000 |
| z |
0.000 |
0.000 |
-30.020 |
|
| Traceless |
| | x | y | z |
| x |
-0.191 |
0.000 |
0.000 |
| y |
0.000 |
1.194 |
0.000 |
| z |
0.000 |
0.000 |
-1.003 |
|
| Polar |
| 3z2-r2 | -2.006 |
| x2-y2 | -0.924 |
| 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 |
6.707 |
0.000 |
0.000 |
| y |
0.000 |
7.704 |
0.000 |
| z |
0.000 |
0.000 |
7.149 |
<r2> (average value of r
2) Å
2
| <r2> |
92.183 |
| (<r2>)1/2 |
9.601 |