Vibrational Frequencies calculated at B3LYP/aug-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 |
3098 |
2997 |
13.30 |
|
|
|
2 |
A1 |
3028 |
2929 |
5.20 |
|
|
|
3 |
A1 |
2192 |
2121 |
121.61 |
|
|
|
4 |
A1 |
1467 |
1419 |
2.12 |
|
|
|
5 |
A1 |
1296 |
1254 |
8.67 |
|
|
|
6 |
A1 |
967 |
935 |
99.58 |
|
|
|
7 |
A1 |
866 |
837 |
29.99 |
|
|
|
8 |
A1 |
646 |
625 |
5.06 |
|
|
|
9 |
A1 |
207 |
200 |
0.81 |
|
|
|
10 |
A2 |
3094 |
2994 |
0.00 |
|
|
|
11 |
A2 |
1459 |
1412 |
0.00 |
|
|
|
12 |
A2 |
895 |
866 |
0.00 |
|
|
|
13 |
A2 |
590 |
571 |
0.00 |
|
|
|
14 |
A2 |
153 |
148 |
0.00 |
|
|
|
15 |
B1 |
3096 |
2995 |
22.17 |
|
|
|
16 |
B1 |
2190 |
2119 |
163.93 |
|
|
|
17 |
B1 |
1472 |
1424 |
6.58 |
|
|
|
18 |
B1 |
887 |
859 |
66.07 |
|
|
|
19 |
B1 |
468 |
453 |
12.70 |
|
|
|
20 |
B1 |
171 |
165 |
0.00 |
|
|
|
21 |
B2 |
3098 |
2998 |
7.45 |
|
|
|
22 |
B2 |
3028 |
2929 |
7.77 |
|
|
|
23 |
B2 |
1461 |
1413 |
1.04 |
|
|
|
24 |
B2 |
1290 |
1248 |
24.02 |
|
|
|
25 |
B2 |
927 |
897 |
225.64 |
|
|
|
26 |
B2 |
717 |
694 |
17.48 |
|
|
|
27 |
B2 |
652 |
631 |
14.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19706.8 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 19066.4 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.209 |
|
|
|
2 |
H |
-0.347 |
|
|
|
3 |
H |
-0.347 |
|
|
|
4 |
C |
-0.801 |
|
|
|
5 |
C |
-0.801 |
|
|
|
6 |
H |
0.173 |
|
|
|
7 |
H |
0.173 |
|
|
|
8 |
H |
0.185 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.185 |
|
|
|
11 |
H |
0.185 |
|
|
|
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 |
-0.739 |
0.739 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.855 |
0.000 |
0.000 |
y |
0.000 |
-29.050 |
0.000 |
z |
0.000 |
0.000 |
-30.476 |
|
Traceless |
| x | y | z |
x |
-0.092 |
0.000 |
0.000 |
y |
0.000 |
1.116 |
0.000 |
z |
0.000 |
0.000 |
-1.024 |
|
Polar |
3z2-r2 | -2.048 |
x2-y2 | -0.805 |
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 |
7.501 |
0.000 |
0.000 |
y |
0.000 |
9.124 |
0.000 |
z |
0.000 |
0.000 |
8.132 |
<r2> (average value of r
2) Å
2
<r2> |
92.795 |
(<r2>)1/2 |
9.633 |