Vibrational Frequencies calculated at B2PLYP/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 |
2232 |
2137 |
142.68 |
|
|
|
2 |
A1 |
2221 |
2127 |
10.90 |
|
|
|
3 |
A1 |
2202 |
2109 |
67.47 |
|
|
|
4 |
A1 |
963 |
922 |
74.83 |
|
|
|
5 |
A1 |
937 |
898 |
0.53 |
|
|
|
6 |
A1 |
898 |
860 |
185.04 |
|
|
|
7 |
A1 |
570 |
546 |
6.04 |
|
|
|
8 |
A1 |
383 |
367 |
0.48 |
|
|
|
9 |
A1 |
98 |
94 |
1.34 |
|
|
|
10 |
A2 |
2229 |
2135 |
0.00 |
|
|
|
11 |
A2 |
954 |
914 |
0.00 |
|
|
|
12 |
A2 |
716 |
686 |
0.00 |
|
|
|
13 |
A2 |
423 |
405 |
0.00 |
|
|
|
14 |
A2 |
84 |
80 |
0.00 |
|
|
|
15 |
B1 |
2234 |
2140 |
232.39 |
|
|
|
16 |
B1 |
2212 |
2118 |
22.71 |
|
|
|
17 |
B1 |
959 |
918 |
74.35 |
|
|
|
18 |
B1 |
601 |
575 |
9.14 |
|
|
|
19 |
B1 |
317 |
303 |
18.86 |
|
|
|
20 |
B1 |
99 |
95 |
0.03 |
|
|
|
21 |
B2 |
2230 |
2136 |
64.82 |
|
|
|
22 |
B2 |
2216 |
2123 |
107.35 |
|
|
|
23 |
B2 |
956 |
915 |
36.01 |
|
|
|
24 |
B2 |
885 |
848 |
315.42 |
|
|
|
25 |
B2 |
726 |
695 |
290.26 |
|
|
|
26 |
B2 |
463 |
443 |
7.76 |
|
|
|
27 |
B2 |
438 |
420 |
15.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14622.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 14004.1 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.080 |
|
|
|
2 |
Si |
0.196 |
|
|
|
3 |
Si |
0.196 |
|
|
|
4 |
H |
-0.054 |
|
|
|
5 |
H |
-0.054 |
|
|
|
6 |
H |
-0.058 |
|
|
|
7 |
H |
-0.058 |
|
|
|
8 |
H |
-0.063 |
|
|
|
9 |
H |
-0.063 |
|
|
|
10 |
H |
-0.063 |
|
|
|
11 |
H |
-0.063 |
|
|
|
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 |
0.059 |
0.059 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.385 |
0.000 |
0.000 |
y |
0.000 |
-47.529 |
0.000 |
z |
0.000 |
0.000 |
-47.138 |
|
Traceless |
| x | y | z |
x |
0.948 |
0.000 |
0.000 |
y |
0.000 |
-0.767 |
0.000 |
z |
0.000 |
0.000 |
-0.181 |
|
Polar |
3z2-r2 | -0.361 |
x2-y2 | 1.143 |
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 |
10.553 |
0.000 |
0.000 |
y |
0.000 |
15.365 |
0.000 |
z |
0.000 |
0.000 |
11.741 |
<r2> (average value of r
2) Å
2
<r2> |
210.611 |
(<r2>)1/2 |
14.512 |