Vibrational Frequencies calculated at B3LYP/LANL2DZ
| 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 |
3139 |
3017 |
28.74 |
|
|
|
| 2 |
A1 |
3043 |
2925 |
11.33 |
|
|
|
| 3 |
A1 |
2195 |
2110 |
117.91 |
|
|
|
| 4 |
A1 |
1502 |
1444 |
7.84 |
|
|
|
| 5 |
A1 |
1363 |
1310 |
19.57 |
|
|
|
| 6 |
A1 |
974 |
937 |
114.76 |
|
|
|
| 7 |
A1 |
939 |
902 |
31.49 |
|
|
|
| 8 |
A1 |
649 |
624 |
1.97 |
|
|
|
| 9 |
A1 |
208 |
200 |
0.56 |
|
|
|
| 10 |
A2 |
3136 |
3014 |
0.00 |
|
|
|
| 11 |
A2 |
1494 |
1436 |
0.00 |
|
|
|
| 12 |
A2 |
941 |
904 |
0.00 |
|
|
|
| 13 |
A2 |
628 |
604 |
0.00 |
|
|
|
| 14 |
A2 |
129 |
124 |
0.00 |
|
|
|
| 15 |
B1 |
3138 |
3016 |
46.74 |
|
|
|
| 16 |
B1 |
2199 |
2113 |
153.05 |
|
|
|
| 17 |
B1 |
1504 |
1446 |
17.43 |
|
|
|
| 18 |
B1 |
949 |
912 |
93.31 |
|
|
|
| 19 |
B1 |
476 |
457 |
10.89 |
|
|
|
| 20 |
B1 |
154 |
148 |
0.00 |
|
|
|
| 21 |
B2 |
3138 |
3017 |
14.36 |
|
|
|
| 22 |
B2 |
3043 |
2925 |
24.51 |
|
|
|
| 23 |
B2 |
1496 |
1438 |
5.13 |
|
|
|
| 24 |
B2 |
1352 |
1300 |
40.89 |
|
|
|
| 25 |
B2 |
950 |
913 |
220.41 |
|
|
|
| 26 |
B2 |
726 |
698 |
10.99 |
|
|
|
| 27 |
B2 |
698 |
671 |
21.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20081.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19302.3 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 B3LYP/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.808 |
|
|
|
| 2 |
H |
-0.121 |
|
|
|
| 3 |
H |
-0.121 |
|
|
|
| 4 |
C |
-0.958 |
|
|
|
| 5 |
C |
-0.958 |
|
|
|
| 6 |
H |
0.227 |
|
|
|
| 7 |
H |
0.227 |
|
|
|
| 8 |
H |
0.224 |
|
|
|
| 9 |
H |
0.224 |
|
|
|
| 10 |
H |
0.224 |
|
|
|
| 11 |
H |
0.224 |
|
|
|
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 |
-0.618 |
0.618 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.217 |
0.000 |
0.000 |
| y |
0.000 |
-27.456 |
0.000 |
| z |
0.000 |
0.000 |
-28.693 |
|
| Traceless |
| | x | y | z |
| x |
-0.142 |
0.000 |
0.000 |
| y |
0.000 |
0.999 |
0.000 |
| z |
0.000 |
0.000 |
-0.857 |
|
| Polar |
| 3z2-r2 | -1.714 |
| x2-y2 | -0.761 |
| 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 |
5.810 |
0.000 |
0.000 |
| y |
0.000 |
7.177 |
0.000 |
| z |
0.000 |
0.000 |
6.390 |
<r2> (average value of r
2) Å
2
| <r2> |
89.751 |
| (<r2>)1/2 |
9.474 |