Vibrational Frequencies calculated at wB97X-D/6-31+G**
| 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 |
2197 |
2092 |
145.10 |
|
|
|
| 2 |
A1 |
2193 |
2088 |
59.80 |
|
|
|
| 3 |
A1 |
2165 |
2062 |
86.66 |
|
|
|
| 4 |
A1 |
964 |
918 |
78.49 |
|
|
|
| 5 |
A1 |
940 |
895 |
1.71 |
|
|
|
| 6 |
A1 |
901 |
858 |
197.65 |
|
|
|
| 7 |
A1 |
575 |
548 |
8.10 |
|
|
|
| 8 |
A1 |
399 |
380 |
0.90 |
|
|
|
| 9 |
A1 |
101 |
96 |
1.85 |
|
|
|
| 10 |
A2 |
2193 |
2088 |
0.00 |
|
|
|
| 11 |
A2 |
954 |
908 |
0.00 |
|
|
|
| 12 |
A2 |
721 |
687 |
0.00 |
|
|
|
| 13 |
A2 |
431 |
411 |
0.00 |
|
|
|
| 14 |
A2 |
27i |
26i |
0.00 |
|
|
|
| 15 |
B1 |
2198 |
2093 |
300.39 |
|
|
|
| 16 |
B1 |
2170 |
2067 |
42.65 |
|
|
|
| 17 |
B1 |
958 |
912 |
79.08 |
|
|
|
| 18 |
B1 |
605 |
576 |
11.71 |
|
|
|
| 19 |
B1 |
319 |
304 |
26.44 |
|
|
|
| 20 |
B1 |
61 |
58 |
0.02 |
|
|
|
| 21 |
B2 |
2195 |
2090 |
126.67 |
|
|
|
| 22 |
B2 |
2187 |
2083 |
91.78 |
|
|
|
| 23 |
B2 |
956 |
911 |
33.92 |
|
|
|
| 24 |
B2 |
889 |
847 |
320.20 |
|
|
|
| 25 |
B2 |
733 |
698 |
305.45 |
|
|
|
| 26 |
B2 |
481 |
458 |
5.25 |
|
|
|
| 27 |
B2 |
444 |
423 |
22.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14451.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 13761.8 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 wB97X-D/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.102 |
|
|
|
| 2 |
Si |
0.287 |
|
|
|
| 3 |
Si |
0.287 |
|
|
|
| 4 |
H |
-0.074 |
|
|
|
| 5 |
H |
-0.074 |
|
|
|
| 6 |
H |
-0.085 |
|
|
|
| 7 |
H |
-0.085 |
|
|
|
| 8 |
H |
-0.089 |
|
|
|
| 9 |
H |
-0.089 |
|
|
|
| 10 |
H |
-0.089 |
|
|
|
| 11 |
H |
-0.089 |
|
|
|
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 |
0.062 |
0.062 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.884 |
0.000 |
0.000 |
| y |
0.000 |
-47.004 |
0.000 |
| z |
0.000 |
0.000 |
-46.604 |
|
| Traceless |
| | x | y | z |
| x |
0.920 |
0.000 |
0.000 |
| y |
0.000 |
-0.760 |
0.000 |
| z |
0.000 |
0.000 |
-0.160 |
|
| Polar |
| 3z2-r2 | -0.319 |
| x2-y2 | 1.120 |
| 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 |
10.387 |
0.000 |
0.000 |
| y |
0.000 |
14.804 |
0.000 |
| z |
0.000 |
0.000 |
11.559 |
<r2> (average value of r
2) Å
2
| <r2> |
207.419 |
| (<r2>)1/2 |
14.402 |