Vibrational Frequencies calculated at B3PW91/cc-pVDZ
| 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 |
3143 |
3033 |
8.23 |
|
|
|
| 2 |
A1 |
3046 |
2939 |
4.91 |
|
|
|
| 3 |
A1 |
2175 |
2099 |
117.60 |
|
|
|
| 4 |
A1 |
1435 |
1384 |
2.05 |
|
|
|
| 5 |
A1 |
1264 |
1220 |
7.30 |
|
|
|
| 6 |
A1 |
945 |
912 |
88.45 |
|
|
|
| 7 |
A1 |
855 |
825 |
39.22 |
|
|
|
| 8 |
A1 |
647 |
624 |
4.31 |
|
|
|
| 9 |
A1 |
204 |
197 |
0.39 |
|
|
|
| 10 |
A2 |
3139 |
3029 |
0.00 |
|
|
|
| 11 |
A2 |
1426 |
1376 |
0.00 |
|
|
|
| 12 |
A2 |
884 |
853 |
0.00 |
|
|
|
| 13 |
A2 |
578 |
558 |
0.00 |
|
|
|
| 14 |
A2 |
158 |
153 |
0.00 |
|
|
|
| 15 |
B1 |
3140 |
3030 |
14.12 |
|
|
|
| 16 |
B1 |
2176 |
2100 |
157.53 |
|
|
|
| 17 |
B1 |
1439 |
1389 |
7.28 |
|
|
|
| 18 |
B1 |
873 |
842 |
74.05 |
|
|
|
| 19 |
B1 |
457 |
441 |
8.63 |
|
|
|
| 20 |
B1 |
175 |
169 |
0.00 |
|
|
|
| 21 |
B2 |
3144 |
3034 |
4.21 |
|
|
|
| 22 |
B2 |
3046 |
2939 |
8.23 |
|
|
|
| 23 |
B2 |
1428 |
1378 |
1.17 |
|
|
|
| 24 |
B2 |
1258 |
1214 |
19.69 |
|
|
|
| 25 |
B2 |
908 |
876 |
216.24 |
|
|
|
| 26 |
B2 |
719 |
694 |
15.76 |
|
|
|
| 27 |
B2 |
640 |
618 |
10.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19650.6 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 18962.8 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 B3PW91/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.288 |
|
|
|
| 2 |
H |
-0.070 |
|
|
|
| 3 |
H |
-0.070 |
|
|
|
| 4 |
C |
-0.263 |
|
|
|
| 5 |
C |
-0.263 |
|
|
|
| 6 |
H |
0.067 |
|
|
|
| 7 |
H |
0.067 |
|
|
|
| 8 |
H |
0.061 |
|
|
|
| 9 |
H |
0.061 |
|
|
|
| 10 |
H |
0.061 |
|
|
|
| 11 |
H |
0.061 |
|
|
|
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 |
-0.820 |
0.820 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.295 |
0.000 |
0.000 |
| y |
0.000 |
-28.177 |
0.000 |
| z |
0.000 |
0.000 |
-29.825 |
|
| Traceless |
| | x | y | z |
| x |
-0.295 |
0.000 |
0.000 |
| y |
0.000 |
1.383 |
0.000 |
| z |
0.000 |
0.000 |
-1.089 |
|
| Polar |
| 3z2-r2 | -2.177 |
| x2-y2 | -1.119 |
| 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 |
6.633 |
0.000 |
0.000 |
| y |
0.000 |
7.760 |
0.000 |
| z |
0.000 |
0.000 |
7.082 |
<r2> (average value of r
2) Å
2
| <r2> |
93.016 |
| (<r2>)1/2 |
9.644 |