Vibrational Frequencies calculated at HF/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 |
3220 |
2919 |
25.47 |
|
|
|
| 2 |
A1 |
3150 |
2855 |
6.84 |
|
|
|
| 3 |
A1 |
2288 |
2074 |
151.26 |
|
|
|
| 4 |
A1 |
1577 |
1429 |
1.82 |
|
|
|
| 5 |
A1 |
1410 |
1278 |
11.26 |
|
|
|
| 6 |
A1 |
1045 |
947 |
128.93 |
|
|
|
| 7 |
A1 |
920 |
834 |
32.82 |
|
|
|
| 8 |
A1 |
679 |
615 |
6.23 |
|
|
|
| 9 |
A1 |
223 |
202 |
1.33 |
|
|
|
| 10 |
A2 |
3214 |
2913 |
0.00 |
|
|
|
| 11 |
A2 |
1569 |
1422 |
0.00 |
|
|
|
| 12 |
A2 |
956 |
867 |
0.00 |
|
|
|
| 13 |
A2 |
623 |
565 |
0.00 |
|
|
|
| 14 |
A2 |
164 |
149 |
0.00 |
|
|
|
| 15 |
B1 |
3217 |
2916 |
41.53 |
|
|
|
| 16 |
B1 |
2272 |
2059 |
210.75 |
|
|
|
| 17 |
B1 |
1581 |
1433 |
6.00 |
|
|
|
| 18 |
B1 |
948 |
859 |
81.89 |
|
|
|
| 19 |
B1 |
500 |
454 |
18.17 |
|
|
|
| 20 |
B1 |
185 |
167 |
0.01 |
|
|
|
| 21 |
B2 |
3219 |
2918 |
14.43 |
|
|
|
| 22 |
B2 |
3150 |
2855 |
10.90 |
|
|
|
| 23 |
B2 |
1571 |
1424 |
0.71 |
|
|
|
| 24 |
B2 |
1405 |
1274 |
30.29 |
|
|
|
| 25 |
B2 |
1005 |
911 |
274.01 |
|
|
|
| 26 |
B2 |
753 |
682 |
19.06 |
|
|
|
| 27 |
B2 |
692 |
627 |
16.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20767.1 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 18823.3 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 HF/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.553 |
|
|
|
| 2 |
H |
-0.130 |
|
|
|
| 3 |
H |
-0.130 |
|
|
|
| 4 |
C |
-0.362 |
|
|
|
| 5 |
C |
-0.362 |
|
|
|
| 6 |
H |
0.074 |
|
|
|
| 7 |
H |
0.074 |
|
|
|
| 8 |
H |
0.071 |
|
|
|
| 9 |
H |
0.071 |
|
|
|
| 10 |
H |
0.071 |
|
|
|
| 11 |
H |
0.071 |
|
|
|
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 |
-0.708 |
0.708 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.853 |
0.000 |
0.000 |
| y |
0.000 |
-29.217 |
0.000 |
| z |
0.000 |
0.000 |
-30.489 |
|
| Traceless |
| | x | y | z |
| x |
-0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.954 |
0.000 |
| z |
0.000 |
0.000 |
-0.954 |
|
| Polar |
| 3z2-r2 | -1.908 |
| x2-y2 | -0.637 |
| 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 |
6.758 |
0.000 |
0.000 |
| y |
0.000 |
7.886 |
0.000 |
| z |
0.000 |
0.000 |
7.202 |
<r2> (average value of r
2) Å
2
| <r2> |
92.275 |
| (<r2>)1/2 |
9.606 |