Vibrational Frequencies calculated at B3LYP/CEP-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 |
3114 |
3007 |
35.33 |
|
|
|
2 |
A1 |
3036 |
2932 |
7.88 |
|
|
|
3 |
A1 |
2174 |
2100 |
122.55 |
|
|
|
4 |
A1 |
1477 |
1426 |
5.25 |
|
|
|
5 |
A1 |
1309 |
1264 |
16.61 |
|
|
|
6 |
A1 |
954 |
921 |
111.19 |
|
|
|
7 |
A1 |
864 |
834 |
30.04 |
|
|
|
8 |
A1 |
645 |
623 |
4.17 |
|
|
|
9 |
A1 |
200 |
193 |
0.66 |
|
|
|
10 |
A2 |
3111 |
3004 |
0.00 |
|
|
|
11 |
A2 |
1468 |
1418 |
0.00 |
|
|
|
12 |
A2 |
892 |
861 |
0.00 |
|
|
|
13 |
A2 |
584 |
564 |
0.00 |
|
|
|
14 |
A2 |
137 |
133 |
0.00 |
|
|
|
15 |
B1 |
3113 |
3006 |
54.03 |
|
|
|
16 |
B1 |
2175 |
2101 |
180.45 |
|
|
|
17 |
B1 |
1480 |
1429 |
13.19 |
|
|
|
18 |
B1 |
886 |
856 |
78.15 |
|
|
|
19 |
B1 |
454 |
439 |
8.86 |
|
|
|
20 |
B1 |
161 |
156 |
0.00 |
|
|
|
21 |
B2 |
3114 |
3007 |
15.54 |
|
|
|
22 |
B2 |
3035 |
2931 |
15.37 |
|
|
|
23 |
B2 |
1470 |
1420 |
3.07 |
|
|
|
24 |
B2 |
1302 |
1257 |
41.42 |
|
|
|
25 |
B2 |
926 |
894 |
232.40 |
|
|
|
26 |
B2 |
717 |
692 |
13.40 |
|
|
|
27 |
B2 |
641 |
619 |
8.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19719.1 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 19042.7 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.075 |
|
|
|
2 |
H |
0.021 |
|
|
|
3 |
H |
0.021 |
|
|
|
4 |
C |
-0.495 |
|
|
|
5 |
C |
-0.495 |
|
|
|
6 |
H |
0.174 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.169 |
|
|
|
11 |
H |
0.169 |
|
|
|
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 |
-0.653 |
0.653 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.758 |
0.000 |
0.000 |
y |
0.000 |
-27.319 |
0.000 |
z |
0.000 |
0.000 |
-28.397 |
|
Traceless |
| x | y | z |
x |
0.099 |
0.000 |
0.000 |
y |
0.000 |
0.759 |
0.000 |
z |
0.000 |
0.000 |
-0.858 |
|
Polar |
3z2-r2 | -1.716 |
x2-y2 | -0.440 |
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 |
5.702 |
0.000 |
0.000 |
y |
0.000 |
7.118 |
0.000 |
z |
0.000 |
0.000 |
6.424 |
<r2> (average value of r
2) Å
2
<r2> |
78.964 |
(<r2>)1/2 |
8.886 |