Vibrational Frequencies calculated at B3LYPultrafine/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 |
13.31 |
|
|
|
2 |
A1 |
3027 |
2929 |
5.20 |
|
|
|
3 |
A1 |
2196 |
2124 |
121.79 |
|
|
|
4 |
A1 |
1467 |
1420 |
2.13 |
|
|
|
5 |
A1 |
1296 |
1254 |
8.73 |
|
|
|
6 |
A1 |
966 |
934 |
99.39 |
|
|
|
7 |
A1 |
865 |
837 |
30.07 |
|
|
|
8 |
A1 |
645 |
624 |
5.09 |
|
|
|
9 |
A1 |
209 |
202 |
0.80 |
|
|
|
10 |
A2 |
3094 |
2993 |
0.00 |
|
|
|
11 |
A2 |
1459 |
1412 |
0.00 |
|
|
|
12 |
A2 |
895 |
866 |
0.00 |
|
|
|
13 |
A2 |
589 |
570 |
0.00 |
|
|
|
14 |
A2 |
154 |
149 |
0.00 |
|
|
|
15 |
B1 |
3095 |
2994 |
22.17 |
|
|
|
16 |
B1 |
2193 |
2122 |
164.09 |
|
|
|
17 |
B1 |
1471 |
1424 |
6.61 |
|
|
|
18 |
B1 |
887 |
858 |
66.02 |
|
|
|
19 |
B1 |
467 |
452 |
12.76 |
|
|
|
20 |
B1 |
171 |
166 |
0.00 |
|
|
|
21 |
B2 |
3098 |
2997 |
7.42 |
|
|
|
22 |
B2 |
3027 |
2929 |
7.78 |
|
|
|
23 |
B2 |
1461 |
1414 |
1.03 |
|
|
|
24 |
B2 |
1290 |
1248 |
24.02 |
|
|
|
25 |
B2 |
927 |
897 |
225.54 |
|
|
|
26 |
B2 |
717 |
694 |
17.41 |
|
|
|
27 |
B2 |
652 |
631 |
14.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19708.0 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 19067.5 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 B3LYPultrafine/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 |
-0.740 |
0.740 |
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 |
-29.049 |
0.000 |
z |
0.000 |
0.000 |
-30.477 |
|
Traceless |
| x | y | z |
x |
-0.092 |
0.000 |
0.000 |
y |
0.000 |
1.117 |
0.000 |
z |
0.000 |
0.000 |
-1.025 |
|
Polar |
3z2-r2 | -2.050 |
x2-y2 | -0.806 |
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 |
8.133 |
<r2> (average value of r
2) Å
2
<r2> |
92.797 |
(<r2>)1/2 |
9.633 |