Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
| 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 |
3036 |
3019 |
16.04 |
|
|
|
| 2 |
A1 |
2963 |
2947 |
4.23 |
|
|
|
| 3 |
A1 |
2133 |
2121 |
109.36 |
|
|
|
| 4 |
A1 |
1433 |
1425 |
0.56 |
|
|
|
| 5 |
A1 |
1263 |
1256 |
3.58 |
|
|
|
| 6 |
A1 |
944 |
938 |
88.52 |
|
|
|
| 7 |
A1 |
845 |
840 |
32.20 |
|
|
|
| 8 |
A1 |
623 |
619 |
3.79 |
|
|
|
| 9 |
A1 |
200 |
199 |
0.18 |
|
|
|
| 10 |
A2 |
3032 |
3016 |
0.00 |
|
|
|
| 11 |
A2 |
1425 |
1417 |
0.00 |
|
|
|
| 12 |
A2 |
876 |
871 |
0.00 |
|
|
|
| 13 |
A2 |
574 |
570 |
0.00 |
|
|
|
| 14 |
A2 |
153 |
153 |
0.00 |
|
|
|
| 15 |
B1 |
3034 |
3018 |
25.24 |
|
|
|
| 16 |
B1 |
2132 |
2121 |
147.89 |
|
|
|
| 17 |
B1 |
1438 |
1430 |
3.03 |
|
|
|
| 18 |
B1 |
866 |
861 |
66.30 |
|
|
|
| 19 |
B1 |
453 |
451 |
6.95 |
|
|
|
| 20 |
B1 |
169 |
168 |
0.01 |
|
|
|
| 21 |
B2 |
3036 |
3019 |
7.06 |
|
|
|
| 22 |
B2 |
2963 |
2947 |
7.39 |
|
|
|
| 23 |
B2 |
1428 |
1420 |
0.34 |
|
|
|
| 24 |
B2 |
1256 |
1249 |
9.09 |
|
|
|
| 25 |
B2 |
908 |
903 |
211.31 |
|
|
|
| 26 |
B2 |
695 |
691 |
15.94 |
|
|
|
| 27 |
B2 |
634 |
630 |
8.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19254.3 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19148.4 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 BLYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.112 |
|
|
|
| 2 |
H |
-0.010 |
|
|
|
| 3 |
H |
-0.010 |
|
|
|
| 4 |
C |
-0.391 |
|
|
|
| 5 |
C |
-0.391 |
|
|
|
| 6 |
H |
0.118 |
|
|
|
| 7 |
H |
0.118 |
|
|
|
| 8 |
H |
0.113 |
|
|
|
| 9 |
H |
0.113 |
|
|
|
| 10 |
H |
0.113 |
|
|
|
| 11 |
H |
0.113 |
|
|
|
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 |
-0.859 |
0.859 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.316 |
0.000 |
0.000 |
| y |
0.000 |
-27.880 |
0.000 |
| z |
0.000 |
0.000 |
-29.746 |
|
| Traceless |
| | x | y | z |
| x |
-0.503 |
0.000 |
0.000 |
| y |
0.000 |
1.651 |
0.000 |
| z |
0.000 |
0.000 |
-1.148 |
|
| Polar |
| 3z2-r2 | -2.295 |
| x2-y2 | -1.436 |
| 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 |
6.399 |
0.000 |
0.000 |
| y |
0.000 |
7.814 |
0.000 |
| z |
0.000 |
0.000 |
6.941 |
<r2> (average value of r
2) Å
2
| <r2> |
93.389 |
| (<r2>)1/2 |
9.664 |