Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
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 |
3132 |
2996 |
11.43 |
|
|
|
2 |
A1 |
3048 |
2916 |
4.61 |
|
|
|
3 |
A1 |
2151 |
2057 |
118.20 |
|
|
|
4 |
A1 |
1459 |
1395 |
2.43 |
|
|
|
5 |
A1 |
1296 |
1239 |
12.01 |
|
|
|
6 |
A1 |
967 |
925 |
99.68 |
|
|
|
7 |
A1 |
861 |
824 |
33.34 |
|
|
|
8 |
A1 |
666 |
637 |
4.42 |
|
|
|
9 |
A1 |
204 |
195 |
0.71 |
|
|
|
10 |
A2 |
3127 |
2991 |
0.00 |
|
|
|
11 |
A2 |
1462 |
1398 |
0.00 |
|
|
|
12 |
A2 |
894 |
855 |
0.00 |
|
|
|
13 |
A2 |
585 |
559 |
0.00 |
|
|
|
14 |
A2 |
114 |
109 |
0.00 |
|
|
|
15 |
B1 |
3128 |
2992 |
19.74 |
|
|
|
16 |
B1 |
2145 |
2052 |
161.39 |
|
|
|
17 |
B1 |
1474 |
1410 |
7.63 |
|
|
|
18 |
B1 |
884 |
846 |
71.49 |
|
|
|
19 |
B1 |
456 |
437 |
12.11 |
|
|
|
20 |
B1 |
156 |
150 |
0.00 |
|
|
|
21 |
B2 |
3132 |
2996 |
6.99 |
|
|
|
22 |
B2 |
3049 |
2916 |
6.21 |
|
|
|
23 |
B2 |
1452 |
1389 |
1.51 |
|
|
|
24 |
B2 |
1291 |
1235 |
33.61 |
|
|
|
25 |
B2 |
927 |
886 |
223.86 |
|
|
|
26 |
B2 |
737 |
705 |
14.29 |
|
|
|
27 |
B2 |
641 |
614 |
11.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19717.9 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 18862.1 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.783 |
|
|
|
2 |
H |
-0.200 |
|
|
|
3 |
H |
-0.200 |
|
|
|
4 |
C |
-0.967 |
|
|
|
5 |
C |
-0.967 |
|
|
|
6 |
H |
0.258 |
|
|
|
7 |
H |
0.258 |
|
|
|
8 |
H |
0.259 |
|
|
|
9 |
H |
0.259 |
|
|
|
10 |
H |
0.259 |
|
|
|
11 |
H |
0.259 |
|
|
|
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 |
-0.770 |
0.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.469 |
0.000 |
0.000 |
y |
0.000 |
-28.552 |
0.000 |
z |
0.000 |
0.000 |
-30.077 |
|
Traceless |
| x | y | z |
x |
-0.155 |
0.000 |
0.000 |
y |
0.000 |
1.221 |
0.000 |
z |
0.000 |
0.000 |
-1.067 |
|
Polar |
3z2-r2 | -2.133 |
x2-y2 | -0.917 |
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 |
7.411 |
0.000 |
0.000 |
y |
0.000 |
8.872 |
0.000 |
z |
0.000 |
0.000 |
7.998 |
<r2> (average value of r
2) Å
2
<r2> |
91.801 |
(<r2>)1/2 |
9.581 |