Vibrational Frequencies calculated at BLYP/STO-3G
| 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 |
3373 |
3120 |
3.53 |
|
|
|
| 2 |
A1 |
3214 |
2973 |
0.62 |
|
|
|
| 3 |
A1 |
2578 |
2385 |
26.71 |
|
|
|
| 4 |
A1 |
1663 |
1539 |
1.41 |
|
|
|
| 5 |
A1 |
1489 |
1377 |
1.86 |
|
|
|
| 6 |
A1 |
1102 |
1019 |
108.88 |
|
|
|
| 7 |
A1 |
991 |
917 |
35.41 |
|
|
|
| 8 |
A1 |
722 |
668 |
0.84 |
|
|
|
| 9 |
A1 |
229 |
212 |
1.99 |
|
|
|
| 10 |
A2 |
3373 |
3121 |
0.00 |
|
|
|
| 11 |
A2 |
1659 |
1535 |
0.00 |
|
|
|
| 12 |
A2 |
1019 |
943 |
0.00 |
|
|
|
| 13 |
A2 |
714 |
661 |
0.00 |
|
|
|
| 14 |
A2 |
132 |
122 |
0.00 |
|
|
|
| 15 |
B1 |
3374 |
3121 |
5.45 |
|
|
|
| 16 |
B1 |
2615 |
2419 |
36.61 |
|
|
|
| 17 |
B1 |
1663 |
1538 |
3.60 |
|
|
|
| 18 |
B1 |
1009 |
934 |
70.81 |
|
|
|
| 19 |
B1 |
538 |
497 |
15.90 |
|
|
|
| 20 |
B1 |
144 |
133 |
0.03 |
|
|
|
| 21 |
B2 |
3372 |
3120 |
1.20 |
|
|
|
| 22 |
B2 |
3213 |
2973 |
1.27 |
|
|
|
| 23 |
B2 |
1660 |
1536 |
0.37 |
|
|
|
| 24 |
B2 |
1480 |
1370 |
2.11 |
|
|
|
| 25 |
B2 |
1040 |
963 |
223.88 |
|
|
|
| 26 |
B2 |
812 |
751 |
11.40 |
|
|
|
| 27 |
B2 |
782 |
724 |
16.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21978.9 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20334.9 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 BLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.654 |
|
|
|
| 2 |
H |
-0.139 |
|
|
|
| 3 |
H |
-0.139 |
|
|
|
| 4 |
C |
-0.383 |
|
|
|
| 5 |
C |
-0.383 |
|
|
|
| 6 |
H |
0.065 |
|
|
|
| 7 |
H |
0.065 |
|
|
|
| 8 |
H |
0.064 |
|
|
|
| 9 |
H |
0.064 |
|
|
|
| 10 |
H |
0.064 |
|
|
|
| 11 |
H |
0.064 |
|
|
|
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 |
-0.147 |
0.147 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.781 |
0.000 |
0.000 |
| y |
0.000 |
-27.007 |
0.000 |
| z |
0.000 |
0.000 |
-27.063 |
|
| Traceless |
| | x | y | z |
| x |
0.254 |
0.000 |
0.000 |
| y |
0.000 |
-0.085 |
0.000 |
| z |
0.000 |
0.000 |
-0.168 |
|
| Polar |
| 3z2-r2 | -0.337 |
| x2-y2 | 0.226 |
| 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 |
2.984 |
0.000 |
0.000 |
| y |
0.000 |
3.681 |
0.000 |
| z |
0.000 |
0.000 |
3.201 |
<r2> (average value of r
2) Å
2
| <r2> |
91.449 |
| (<r2>)1/2 |
9.563 |