Vibrational Frequencies calculated at B1B95/6-31G
| 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 |
3176 |
3029 |
13.86 |
|
|
|
| 2 |
A1 |
3075 |
2932 |
5.94 |
|
|
|
| 3 |
A1 |
2152 |
2052 |
144.48 |
|
|
|
| 4 |
A1 |
1513 |
1443 |
7.60 |
|
|
|
| 5 |
A1 |
1360 |
1297 |
15.52 |
|
|
|
| 6 |
A1 |
939 |
896 |
133.08 |
|
|
|
| 7 |
A1 |
929 |
886 |
3.82 |
|
|
|
| 8 |
A1 |
645 |
615 |
2.95 |
|
|
|
| 9 |
A1 |
196 |
187 |
0.70 |
|
|
|
| 10 |
A2 |
3172 |
3025 |
0.00 |
|
|
|
| 11 |
A2 |
1504 |
1435 |
0.00 |
|
|
|
| 12 |
A2 |
925 |
882 |
0.00 |
|
|
|
| 13 |
A2 |
611 |
582 |
0.00 |
|
|
|
| 14 |
A2 |
137 |
131 |
0.00 |
|
|
|
| 15 |
B1 |
3174 |
3027 |
24.00 |
|
|
|
| 16 |
B1 |
2159 |
2059 |
208.92 |
|
|
|
| 17 |
B1 |
1515 |
1445 |
17.41 |
|
|
|
| 18 |
B1 |
939 |
896 |
87.81 |
|
|
|
| 19 |
B1 |
454 |
433 |
12.92 |
|
|
|
| 20 |
B1 |
151 |
144 |
0.00 |
|
|
|
| 21 |
B2 |
3176 |
3029 |
6.88 |
|
|
|
| 22 |
B2 |
3075 |
2932 |
11.29 |
|
|
|
| 23 |
B2 |
1506 |
1436 |
5.24 |
|
|
|
| 24 |
B2 |
1352 |
1289 |
35.91 |
|
|
|
| 25 |
B2 |
927 |
884 |
200.76 |
|
|
|
| 26 |
B2 |
726 |
693 |
13.30 |
|
|
|
| 27 |
B2 |
683 |
651 |
25.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20084.1 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 19154.2 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 B1B95/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.687 |
|
|
|
| 2 |
H |
-0.117 |
|
|
|
| 3 |
H |
-0.117 |
|
|
|
| 4 |
C |
-0.769 |
|
|
|
| 5 |
C |
-0.769 |
|
|
|
| 6 |
H |
0.183 |
|
|
|
| 7 |
H |
0.183 |
|
|
|
| 8 |
H |
0.180 |
|
|
|
| 9 |
H |
0.180 |
|
|
|
| 10 |
H |
0.180 |
|
|
|
| 11 |
H |
0.180 |
|
|
|
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 |
-0.767 |
0.767 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.549 |
0.000 |
0.000 |
| y |
0.000 |
-28.270 |
0.000 |
| z |
0.000 |
0.000 |
-29.909 |
|
| Traceless |
| | x | y | z |
| x |
-0.459 |
0.000 |
0.000 |
| y |
0.000 |
1.459 |
0.000 |
| z |
0.000 |
0.000 |
-0.999 |
|
| Polar |
| 3z2-r2 | -1.999 |
| x2-y2 | -1.279 |
| 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 |
6.049 |
0.000 |
0.000 |
| y |
0.000 |
7.024 |
0.000 |
| z |
0.000 |
0.000 |
6.468 |
<r2> (average value of r
2) Å
2
| <r2> |
93.916 |
| (<r2>)1/2 |
9.691 |