Vibrational Frequencies calculated at B3LYP/cc-pVDZ
| 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 |
3115 |
3021 |
12.18 |
|
|
|
| 2 |
A1 |
3030 |
2939 |
5.80 |
|
|
|
| 3 |
A1 |
2169 |
2104 |
117.96 |
|
|
|
| 4 |
A1 |
1439 |
1396 |
1.33 |
|
|
|
| 5 |
A1 |
1272 |
1234 |
5.78 |
|
|
|
| 6 |
A1 |
953 |
925 |
93.49 |
|
|
|
| 7 |
A1 |
858 |
832 |
36.12 |
|
|
|
| 8 |
A1 |
640 |
620 |
4.57 |
|
|
|
| 9 |
A1 |
204 |
198 |
0.51 |
|
|
|
| 10 |
A2 |
3111 |
3017 |
0.00 |
|
|
|
| 11 |
A2 |
1430 |
1387 |
0.00 |
|
|
|
| 12 |
A2 |
889 |
862 |
0.00 |
|
|
|
| 13 |
A2 |
582 |
565 |
0.00 |
|
|
|
| 14 |
A2 |
158 |
154 |
0.00 |
|
|
|
| 15 |
B1 |
3112 |
3019 |
20.48 |
|
|
|
| 16 |
B1 |
2169 |
2104 |
159.14 |
|
|
|
| 17 |
B1 |
1443 |
1400 |
5.77 |
|
|
|
| 18 |
B1 |
877 |
851 |
71.42 |
|
|
|
| 19 |
B1 |
461 |
447 |
9.85 |
|
|
|
| 20 |
B1 |
174 |
169 |
0.00 |
|
|
|
| 21 |
B2 |
3115 |
3022 |
6.35 |
|
|
|
| 22 |
B2 |
3030 |
2939 |
9.61 |
|
|
|
| 23 |
B2 |
1433 |
1390 |
0.82 |
|
|
|
| 24 |
B2 |
1266 |
1228 |
15.28 |
|
|
|
| 25 |
B2 |
916 |
888 |
223.68 |
|
|
|
| 26 |
B2 |
711 |
690 |
16.62 |
|
|
|
| 27 |
B2 |
645 |
625 |
11.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19599.9 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 19011.9 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 B3LYP/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.313 |
|
|
|
| 2 |
H |
-0.090 |
|
|
|
| 3 |
H |
-0.090 |
|
|
|
| 4 |
C |
-0.180 |
|
|
|
| 5 |
C |
-0.180 |
|
|
|
| 6 |
H |
0.042 |
|
|
|
| 7 |
H |
0.042 |
|
|
|
| 8 |
H |
0.036 |
|
|
|
| 9 |
H |
0.036 |
|
|
|
| 10 |
H |
0.036 |
|
|
|
| 11 |
H |
0.036 |
|
|
|
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 |
-0.780 |
0.780 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.576 |
0.000 |
0.000 |
| y |
0.000 |
-28.530 |
0.000 |
| z |
0.000 |
0.000 |
-30.104 |
|
| Traceless |
| | x | y | z |
| x |
-0.259 |
0.000 |
0.000 |
| y |
0.000 |
1.310 |
0.000 |
| z |
0.000 |
0.000 |
-1.051 |
|
| Polar |
| 3z2-r2 | -2.102 |
| x2-y2 | -1.046 |
| 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 |
6.627 |
0.000 |
0.000 |
| y |
0.000 |
7.781 |
0.000 |
| z |
0.000 |
0.000 |
7.084 |
<r2> (average value of r
2) Å
2
| <r2> |
93.441 |
| (<r2>)1/2 |
9.667 |