Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
| 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 |
3034 |
2.66 |
|
|
|
| 2 |
A1 |
2979 |
2943 |
1.30 |
|
|
|
| 3 |
A1 |
1403 |
1386 |
3.85 |
|
|
|
| 4 |
A1 |
1241 |
1226 |
13.60 |
|
|
|
| 5 |
A1 |
838 |
828 |
83.35 |
|
|
|
| 6 |
A1 |
670 |
662 |
39.91 |
|
|
|
| 7 |
A1 |
452 |
447 |
29.75 |
|
|
|
| 8 |
A1 |
215 |
213 |
1.94 |
|
|
|
| 9 |
A1 |
153 |
151 |
1.14 |
|
|
|
| 10 |
A2 |
3060 |
3023 |
0.00 |
|
|
|
| 11 |
A2 |
1398 |
1381 |
0.00 |
|
|
|
| 12 |
A2 |
738 |
729 |
0.00 |
|
|
|
| 13 |
A2 |
161 |
159 |
0.00 |
|
|
|
| 14 |
A2 |
153 |
152 |
0.00 |
|
|
|
| 15 |
B1 |
3062 |
3025 |
6.60 |
|
|
|
| 16 |
B1 |
1411 |
1394 |
5.31 |
|
|
|
| 17 |
B1 |
814 |
804 |
117.94 |
|
|
|
| 18 |
B1 |
529 |
523 |
109.94 |
|
|
|
| 19 |
B1 |
211 |
209 |
0.88 |
|
|
|
| 20 |
B1 |
167 |
165 |
0.02 |
|
|
|
| 21 |
B2 |
3071 |
3034 |
0.66 |
|
|
|
| 22 |
B2 |
2978 |
2942 |
0.06 |
|
|
|
| 23 |
B2 |
1395 |
1378 |
2.45 |
|
|
|
| 24 |
B2 |
1236 |
1221 |
37.18 |
|
|
|
| 25 |
B2 |
784 |
774 |
78.96 |
|
|
|
| 26 |
B2 |
684 |
675 |
0.95 |
|
|
|
| 27 |
B2 |
230 |
227 |
8.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16551.4 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 16351.1 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 PBEPBE/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.513 |
|
|
|
| 2 |
C |
-0.362 |
|
|
|
| 3 |
C |
-0.362 |
|
|
|
| 4 |
Cl |
-0.233 |
|
|
|
| 5 |
Cl |
-0.233 |
|
|
|
| 6 |
H |
0.117 |
|
|
|
| 7 |
H |
0.117 |
|
|
|
| 8 |
H |
0.111 |
|
|
|
| 9 |
H |
0.111 |
|
|
|
| 10 |
H |
0.111 |
|
|
|
| 11 |
H |
0.111 |
|
|
|
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 |
2.355 |
2.355 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-54.714 |
0.000 |
0.000 |
| y |
0.000 |
-50.040 |
0.000 |
| z |
0.000 |
0.000 |
-50.986 |
|
| Traceless |
| | x | y | z |
| x |
-4.201 |
0.000 |
0.000 |
| y |
0.000 |
2.810 |
0.000 |
| z |
0.000 |
0.000 |
1.391 |
|
| Polar |
| 3z2-r2 | 2.782 |
| x2-y2 | -4.674 |
| 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 |
11.555 |
0.000 |
0.000 |
| y |
0.000 |
10.615 |
0.000 |
| z |
0.000 |
0.000 |
10.975 |
<r2> (average value of r
2) Å
2
| <r2> |
249.907 |
| (<r2>)1/2 |
15.808 |