Vibrational Frequencies calculated at B3LYPultrafine/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 |
2197 |
2131 |
150.89 |
|
|
|
2 |
A1 |
2186 |
2121 |
7.22 |
|
|
|
3 |
A1 |
2168 |
2103 |
66.14 |
|
|
|
4 |
A1 |
949 |
920 |
70.57 |
|
|
|
5 |
A1 |
924 |
896 |
0.17 |
|
|
|
6 |
A1 |
884 |
858 |
171.30 |
|
|
|
7 |
A1 |
562 |
545 |
5.48 |
|
|
|
8 |
A1 |
373 |
362 |
0.45 |
|
|
|
9 |
A1 |
99 |
96 |
1.21 |
|
|
|
10 |
A2 |
2196 |
2130 |
0.00 |
|
|
|
11 |
A2 |
940 |
912 |
0.00 |
|
|
|
12 |
A2 |
707 |
686 |
0.00 |
|
|
|
13 |
A2 |
419 |
407 |
0.00 |
|
|
|
14 |
A2 |
83 |
81 |
0.00 |
|
|
|
15 |
B1 |
2201 |
2135 |
236.28 |
|
|
|
16 |
B1 |
2178 |
2112 |
21.66 |
|
|
|
17 |
B1 |
944 |
916 |
68.06 |
|
|
|
18 |
B1 |
592 |
574 |
8.41 |
|
|
|
19 |
B1 |
315 |
306 |
17.12 |
|
|
|
20 |
B1 |
98 |
95 |
0.03 |
|
|
|
21 |
B2 |
2196 |
2130 |
57.84 |
|
|
|
22 |
B2 |
2182 |
2116 |
114.97 |
|
|
|
23 |
B2 |
941 |
913 |
32.94 |
|
|
|
24 |
B2 |
870 |
844 |
300.08 |
|
|
|
25 |
B2 |
717 |
696 |
292.70 |
|
|
|
26 |
B2 |
453 |
440 |
8.34 |
|
|
|
27 |
B2 |
432 |
419 |
11.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14402.6 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13970.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.081 |
|
|
|
2 |
Si |
0.167 |
|
|
|
3 |
Si |
0.167 |
|
|
|
4 |
H |
-0.049 |
|
|
|
5 |
H |
-0.049 |
|
|
|
6 |
H |
-0.050 |
|
|
|
7 |
H |
-0.050 |
|
|
|
8 |
H |
-0.054 |
|
|
|
9 |
H |
-0.054 |
|
|
|
10 |
H |
-0.054 |
|
|
|
11 |
H |
-0.054 |
|
|
|
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 |
0.050 |
0.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.009 |
0.000 |
0.000 |
y |
0.000 |
-47.141 |
0.000 |
z |
0.000 |
0.000 |
-46.720 |
|
Traceless |
| x | y | z |
x |
0.922 |
0.000 |
0.000 |
y |
0.000 |
-0.777 |
0.000 |
z |
0.000 |
0.000 |
-0.145 |
|
Polar |
3z2-r2 | -0.289 |
x2-y2 | 1.132 |
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 |
10.695 |
0.000 |
0.000 |
y |
0.000 |
15.785 |
0.000 |
z |
0.000 |
0.000 |
11.921 |
<r2> (average value of r
2) Å
2
<r2> |
211.766 |
(<r2>)1/2 |
14.552 |