Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
| 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 |
3076 |
3026 |
11.85 |
|
|
|
| 2 |
A1 |
2990 |
2941 |
3.45 |
|
|
|
| 3 |
A1 |
2157 |
2121 |
129.96 |
|
|
|
| 4 |
A1 |
1452 |
1428 |
2.67 |
|
|
|
| 5 |
A1 |
1280 |
1259 |
10.66 |
|
|
|
| 6 |
A1 |
927 |
912 |
95.85 |
|
|
|
| 7 |
A1 |
857 |
843 |
34.29 |
|
|
|
| 8 |
A1 |
634 |
624 |
2.95 |
|
|
|
| 9 |
A1 |
197 |
194 |
0.18 |
|
|
|
| 10 |
A2 |
3072 |
3022 |
0.00 |
|
|
|
| 11 |
A2 |
1442 |
1418 |
0.00 |
|
|
|
| 12 |
A2 |
876 |
862 |
0.00 |
|
|
|
| 13 |
A2 |
571 |
562 |
0.00 |
|
|
|
| 14 |
A2 |
150 |
147 |
0.00 |
|
|
|
| 15 |
B1 |
3074 |
3023 |
19.74 |
|
|
|
| 16 |
B1 |
2159 |
2124 |
185.00 |
|
|
|
| 17 |
B1 |
1456 |
1432 |
9.19 |
|
|
|
| 18 |
B1 |
876 |
862 |
80.73 |
|
|
|
| 19 |
B1 |
443 |
436 |
6.91 |
|
|
|
| 20 |
B1 |
165 |
162 |
0.01 |
|
|
|
| 21 |
B2 |
3077 |
3026 |
5.19 |
|
|
|
| 22 |
B2 |
2990 |
2941 |
5.58 |
|
|
|
| 23 |
B2 |
1445 |
1422 |
1.96 |
|
|
|
| 24 |
B2 |
1273 |
1252 |
26.62 |
|
|
|
| 25 |
B2 |
903 |
888 |
217.04 |
|
|
|
| 26 |
B2 |
706 |
695 |
10.31 |
|
|
|
| 27 |
B2 |
630 |
619 |
9.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19439.1 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 19118.4 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 PBEPBEultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.406 |
|
|
|
| 2 |
H |
-0.059 |
|
|
|
| 3 |
H |
-0.059 |
|
|
|
| 4 |
C |
-0.691 |
|
|
|
| 5 |
C |
-0.691 |
|
|
|
| 6 |
H |
0.186 |
|
|
|
| 7 |
H |
0.186 |
|
|
|
| 8 |
H |
0.180 |
|
|
|
| 9 |
H |
0.180 |
|
|
|
| 10 |
H |
0.180 |
|
|
|
| 11 |
H |
0.180 |
|
|
|
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 |
-0.896 |
0.896 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.214 |
0.000 |
0.000 |
| y |
0.000 |
-27.705 |
0.000 |
| z |
0.000 |
0.000 |
-29.636 |
|
| Traceless |
| | x | y | z |
| x |
-0.543 |
0.000 |
0.000 |
| y |
0.000 |
1.720 |
0.000 |
| z |
0.000 |
0.000 |
-1.177 |
|
| Polar |
| 3z2-r2 | -2.354 |
| x2-y2 | -1.509 |
| 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 |
6.114 |
0.000 |
0.000 |
| y |
0.000 |
7.327 |
0.000 |
| z |
0.000 |
0.000 |
6.625 |
<r2> (average value of r
2) Å
2
| <r2> |
93.331 |
| (<r2>)1/2 |
9.661 |