Vibrational Frequencies calculated at wB97X-D/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 |
3134 |
2996 |
11.35 |
|
|
|
| 2 |
A1 |
3048 |
2914 |
4.52 |
|
|
|
| 3 |
A1 |
2150 |
2056 |
118.23 |
|
|
|
| 4 |
A1 |
1459 |
1395 |
2.27 |
|
|
|
| 5 |
A1 |
1298 |
1241 |
11.66 |
|
|
|
| 6 |
A1 |
968 |
925 |
100.73 |
|
|
|
| 7 |
A1 |
862 |
824 |
35.43 |
|
|
|
| 8 |
A1 |
667 |
638 |
4.58 |
|
|
|
| 9 |
A1 |
205 |
196 |
0.67 |
|
|
|
| 10 |
A2 |
3128 |
2991 |
0.00 |
|
|
|
| 11 |
A2 |
1463 |
1399 |
0.00 |
|
|
|
| 12 |
A2 |
895 |
855 |
0.00 |
|
|
|
| 13 |
A2 |
585 |
560 |
0.00 |
|
|
|
| 14 |
A2 |
114 |
109 |
0.00 |
|
|
|
| 15 |
B1 |
3129 |
2992 |
19.76 |
|
|
|
| 16 |
B1 |
2144 |
2050 |
161.59 |
|
|
|
| 17 |
B1 |
1476 |
1411 |
7.34 |
|
|
|
| 18 |
B1 |
885 |
846 |
74.17 |
|
|
|
| 19 |
B1 |
459 |
438 |
11.61 |
|
|
|
| 20 |
B1 |
155 |
148 |
0.00 |
|
|
|
| 21 |
B2 |
3134 |
2996 |
6.80 |
|
|
|
| 22 |
B2 |
3049 |
2914 |
6.17 |
|
|
|
| 23 |
B2 |
1453 |
1389 |
1.44 |
|
|
|
| 24 |
B2 |
1293 |
1236 |
32.00 |
|
|
|
| 25 |
B2 |
928 |
887 |
226.52 |
|
|
|
| 26 |
B2 |
737 |
705 |
15.32 |
|
|
|
| 27 |
B2 |
642 |
614 |
11.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19729.5 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 18861.4 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.251 |
|
|
|
| 2 |
H |
-0.041 |
|
|
|
| 3 |
H |
-0.041 |
|
|
|
| 4 |
C |
-0.376 |
|
|
|
| 5 |
C |
-0.376 |
|
|
|
| 6 |
H |
0.098 |
|
|
|
| 7 |
H |
0.098 |
|
|
|
| 8 |
H |
0.096 |
|
|
|
| 9 |
H |
0.096 |
|
|
|
| 10 |
H |
0.096 |
|
|
|
| 11 |
H |
0.096 |
|
|
|
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 |
-0.788 |
0.788 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.470 |
0.000 |
0.000 |
| y |
0.000 |
-28.484 |
0.000 |
| z |
0.000 |
0.000 |
-30.042 |
|
| Traceless |
| | x | y | z |
| x |
-0.207 |
0.000 |
0.000 |
| y |
0.000 |
1.271 |
0.000 |
| z |
0.000 |
0.000 |
-1.065 |
|
| Polar |
| 3z2-r2 | -2.129 |
| x2-y2 | -0.985 |
| 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 |
7.097 |
0.000 |
0.000 |
| y |
0.000 |
8.310 |
0.000 |
| z |
0.000 |
0.000 |
7.591 |
<r2> (average value of r
2) Å
2
| <r2> |
91.817 |
| (<r2>)1/2 |
9.582 |