Vibrational Frequencies calculated at BLYP/cc-pVDZ
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 |
3033 |
3038 |
14.93 |
|
|
|
2 |
A1 |
2954 |
2959 |
6.86 |
|
|
|
3 |
A1 |
2109 |
2112 |
115.49 |
|
|
|
4 |
A1 |
1403 |
1405 |
0.76 |
|
|
|
5 |
A1 |
1237 |
1239 |
3.26 |
|
|
|
6 |
A1 |
927 |
929 |
85.61 |
|
|
|
7 |
A1 |
837 |
839 |
33.74 |
|
|
|
8 |
A1 |
617 |
618 |
4.40 |
|
|
|
9 |
A1 |
199 |
199 |
0.40 |
|
|
|
10 |
A2 |
3029 |
3033 |
0.00 |
|
|
|
11 |
A2 |
1394 |
1396 |
0.00 |
|
|
|
12 |
A2 |
867 |
868 |
0.00 |
|
|
|
13 |
A2 |
570 |
571 |
0.00 |
|
|
|
14 |
A2 |
155 |
155 |
0.00 |
|
|
|
15 |
B1 |
3030 |
3035 |
24.67 |
|
|
|
16 |
B1 |
2112 |
2115 |
154.03 |
|
|
|
17 |
B1 |
1407 |
1409 |
4.30 |
|
|
|
18 |
B1 |
855 |
856 |
64.38 |
|
|
|
19 |
B1 |
449 |
450 |
8.76 |
|
|
|
20 |
B1 |
170 |
170 |
0.00 |
|
|
|
21 |
B2 |
3033 |
3038 |
7.66 |
|
|
|
22 |
B2 |
2954 |
2959 |
11.76 |
|
|
|
23 |
B2 |
1396 |
1399 |
0.53 |
|
|
|
24 |
B2 |
1230 |
1232 |
8.69 |
|
|
|
25 |
B2 |
891 |
892 |
211.98 |
|
|
|
26 |
B2 |
687 |
688 |
17.19 |
|
|
|
27 |
B2 |
632 |
633 |
10.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19087.1 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 19117.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.262 |
|
|
|
2 |
H |
-0.085 |
|
|
|
3 |
H |
-0.085 |
|
|
|
4 |
C |
-0.122 |
|
|
|
5 |
C |
-0.122 |
|
|
|
6 |
H |
0.029 |
|
|
|
7 |
H |
0.029 |
|
|
|
8 |
H |
0.024 |
|
|
|
9 |
H |
0.024 |
|
|
|
10 |
H |
0.024 |
|
|
|
11 |
H |
0.024 |
|
|
|
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 |
-0.791 |
0.791 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.733 |
0.000 |
0.000 |
y |
0.000 |
-28.575 |
0.000 |
z |
0.000 |
0.000 |
-30.237 |
|
Traceless |
| x | y | z |
x |
-0.327 |
0.000 |
0.000 |
y |
0.000 |
1.410 |
0.000 |
z |
0.000 |
0.000 |
-1.083 |
|
Polar |
3z2-r2 | -2.166 |
x2-y2 | -1.158 |
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 |
6.794 |
0.000 |
0.000 |
y |
0.000 |
8.098 |
0.000 |
z |
0.000 |
0.000 |
7.301 |
<r2> (average value of r
2) Å
2
<r2> |
94.596 |
(<r2>)1/2 |
9.726 |