Vibrational Frequencies calculated at LSDA/cc-pVTZ
| 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 |
3071 |
3037 |
2.57 |
|
|
|
| 2 |
A1 |
2976 |
2944 |
1.65 |
|
|
|
| 3 |
A1 |
2141 |
2117 |
92.78 |
|
|
|
| 4 |
A1 |
1385 |
1370 |
3.67 |
|
|
|
| 5 |
A1 |
1216 |
1203 |
15.20 |
|
|
|
| 6 |
A1 |
908 |
898 |
74.04 |
|
|
|
| 7 |
A1 |
828 |
819 |
37.53 |
|
|
|
| 8 |
A1 |
661 |
654 |
2.91 |
|
|
|
| 9 |
A1 |
192 |
190 |
0.29 |
|
|
|
| 10 |
A2 |
3066 |
3032 |
0.00 |
|
|
|
| 11 |
A2 |
1375 |
1360 |
0.00 |
|
|
|
| 12 |
A2 |
855 |
846 |
0.00 |
|
|
|
| 13 |
A2 |
552 |
546 |
0.00 |
|
|
|
| 14 |
A2 |
152 |
150 |
0.00 |
|
|
|
| 15 |
B1 |
3066 |
3032 |
4.98 |
|
|
|
| 16 |
B1 |
2144 |
2121 |
120.27 |
|
|
|
| 17 |
B1 |
1390 |
1375 |
10.94 |
|
|
|
| 18 |
B1 |
844 |
835 |
68.29 |
|
|
|
| 19 |
B1 |
440 |
435 |
6.67 |
|
|
|
| 20 |
B1 |
166 |
164 |
0.00 |
|
|
|
| 21 |
B2 |
3071 |
3038 |
1.42 |
|
|
|
| 22 |
B2 |
2977 |
2945 |
1.17 |
|
|
|
| 23 |
B2 |
1377 |
1362 |
2.49 |
|
|
|
| 24 |
B2 |
1210 |
1196 |
41.15 |
|
|
|
| 25 |
B2 |
875 |
865 |
192.12 |
|
|
|
| 26 |
B2 |
732 |
724 |
8.94 |
|
|
|
| 27 |
B2 |
606 |
600 |
8.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19137.2 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 18928.6 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 LSDA/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.104 |
|
|
|
| 2 |
H |
-0.001 |
|
|
|
| 3 |
H |
-0.001 |
|
|
|
| 4 |
C |
-0.431 |
|
|
|
| 5 |
C |
-0.431 |
|
|
|
| 6 |
H |
0.129 |
|
|
|
| 7 |
H |
0.129 |
|
|
|
| 8 |
H |
0.126 |
|
|
|
| 9 |
H |
0.126 |
|
|
|
| 10 |
H |
0.126 |
|
|
|
| 11 |
H |
0.126 |
|
|
|
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 |
-0.870 |
0.870 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.673 |
0.000 |
0.000 |
| y |
0.000 |
-28.437 |
0.000 |
| z |
0.000 |
0.000 |
-30.250 |
|
| Traceless |
| | x | y | z |
| x |
-0.330 |
0.000 |
0.000 |
| y |
0.000 |
1.524 |
0.000 |
| z |
0.000 |
0.000 |
-1.195 |
|
| Polar |
| 3z2-r2 | -2.389 |
| x2-y2 | -1.236 |
| 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 |
7.456 |
0.000 |
0.000 |
| y |
0.000 |
8.817 |
0.000 |
| z |
0.000 |
0.000 |
8.011 |
<r2> (average value of r
2) Å
2
| <r2> |
91.294 |
| (<r2>)1/2 |
9.555 |