Vibrational Frequencies calculated at B1B95/6-311G*
| 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 |
2231 |
2139 |
157.96 |
|
|
|
| 2 |
A1 |
2224 |
2132 |
6.31 |
|
|
|
| 3 |
A1 |
2202 |
2111 |
65.79 |
|
|
|
| 4 |
A1 |
948 |
908 |
76.25 |
|
|
|
| 5 |
A1 |
922 |
884 |
1.22 |
|
|
|
| 6 |
A1 |
882 |
846 |
195.44 |
|
|
|
| 7 |
A1 |
561 |
538 |
7.08 |
|
|
|
| 8 |
A1 |
388 |
372 |
0.85 |
|
|
|
| 9 |
A1 |
92 |
88 |
1.61 |
|
|
|
| 10 |
A2 |
2229 |
2137 |
0.00 |
|
|
|
| 11 |
A2 |
936 |
898 |
0.00 |
|
|
|
| 12 |
A2 |
704 |
675 |
0.00 |
|
|
|
| 13 |
A2 |
411 |
394 |
0.00 |
|
|
|
| 14 |
A2 |
29 |
28 |
0.00 |
|
|
|
| 15 |
B1 |
2234 |
2142 |
244.28 |
|
|
|
| 16 |
B1 |
2210 |
2118 |
25.30 |
|
|
|
| 17 |
B1 |
941 |
902 |
77.42 |
|
|
|
| 18 |
B1 |
589 |
565 |
12.06 |
|
|
|
| 19 |
B1 |
305 |
292 |
22.17 |
|
|
|
| 20 |
B1 |
62 |
60 |
0.14 |
|
|
|
| 21 |
B2 |
2229 |
2137 |
62.55 |
|
|
|
| 22 |
B2 |
2219 |
2127 |
113.40 |
|
|
|
| 23 |
B2 |
941 |
902 |
33.25 |
|
|
|
| 24 |
B2 |
870 |
834 |
333.34 |
|
|
|
| 25 |
B2 |
708 |
679 |
303.01 |
|
|
|
| 26 |
B2 |
467 |
448 |
5.25 |
|
|
|
| 27 |
B2 |
429 |
411 |
24.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14482.4 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 13882.8 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 B1B95/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.030 |
|
|
|
| 2 |
Si |
0.166 |
|
|
|
| 3 |
Si |
0.166 |
|
|
|
| 4 |
H |
-0.033 |
|
|
|
| 5 |
H |
-0.033 |
|
|
|
| 6 |
H |
-0.046 |
|
|
|
| 7 |
H |
-0.046 |
|
|
|
| 8 |
H |
-0.051 |
|
|
|
| 9 |
H |
-0.051 |
|
|
|
| 10 |
H |
-0.051 |
|
|
|
| 11 |
H |
-0.051 |
|
|
|
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 |
0.051 |
0.051 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.859 |
0.000 |
0.000 |
| y |
0.000 |
-46.903 |
0.000 |
| z |
0.000 |
0.000 |
-46.529 |
|
| Traceless |
| | x | y | z |
| x |
0.857 |
0.000 |
0.000 |
| y |
0.000 |
-0.709 |
0.000 |
| z |
0.000 |
0.000 |
-0.147 |
|
| Polar |
| 3z2-r2 | -0.295 |
| x2-y2 | 1.044 |
| 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 |
10.506 |
0.000 |
0.000 |
| y |
0.000 |
15.167 |
0.000 |
| z |
0.000 |
0.000 |
11.614 |
<r2> (average value of r
2) Å
2
| <r2> |
207.211 |
| (<r2>)1/2 |
14.395 |