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 |
3148 |
3046 |
0.36 |
|
|
|
2 |
A1 |
2263 |
2189 |
32.54 |
|
|
|
3 |
A1 |
1399 |
1353 |
8.67 |
|
|
|
4 |
A1 |
993 |
961 |
24.15 |
|
|
|
5 |
A1 |
933 |
903 |
25.30 |
|
|
|
6 |
A2 |
730 |
707 |
0.00 |
|
|
|
7 |
B1 |
781 |
756 |
44.33 |
|
|
|
8 |
B1 |
464 |
449 |
18.62 |
|
|
|
9 |
B2 |
3232 |
3126 |
0.01 |
|
|
|
10 |
B2 |
2285 |
2210 |
81.76 |
|
|
|
11 |
B2 |
832 |
805 |
57.78 |
|
|
|
12 |
B2 |
482 |
466 |
8.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8770.4 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 8485.4 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.930 |
|
|
|
2 |
Si |
0.479 |
|
|
|
3 |
H |
0.339 |
|
|
|
4 |
H |
0.339 |
|
|
|
5 |
H |
-0.113 |
|
|
|
6 |
H |
-0.113 |
|
|
|
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 |
0.777 |
0.777 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.104 |
0.000 |
0.000 |
y |
0.000 |
-20.820 |
0.000 |
z |
0.000 |
0.000 |
-20.566 |
|
Traceless |
| x | y | z |
x |
-2.412 |
0.000 |
0.000 |
y |
0.000 |
1.015 |
0.000 |
z |
0.000 |
0.000 |
1.396 |
|
Polar |
3z2-r2 | 2.793 |
x2-y2 | -2.285 |
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 |
6.329 |
0.000 |
0.000 |
y |
0.000 |
6.152 |
0.000 |
z |
0.000 |
0.000 |
9.129 |
<r2> (average value of r
2) Å
2
<r2> |
40.070 |
(<r2>)1/2 |
6.330 |