Vibrational Frequencies calculated at B2PLYP/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 |
2247 |
2156 |
143.51 |
|
|
|
2 |
A1 |
2238 |
2148 |
13.80 |
|
|
|
3 |
A1 |
2216 |
2126 |
67.23 |
|
|
|
4 |
A1 |
969 |
930 |
74.59 |
|
|
|
5 |
A1 |
944 |
906 |
1.50 |
|
|
|
6 |
A1 |
906 |
869 |
191.91 |
|
|
|
7 |
A1 |
573 |
550 |
6.25 |
|
|
|
8 |
A1 |
386 |
370 |
0.53 |
|
|
|
9 |
A1 |
98 |
94 |
1.37 |
|
|
|
10 |
A2 |
2244 |
2153 |
0.00 |
|
|
|
11 |
A2 |
961 |
922 |
0.00 |
|
|
|
12 |
A2 |
717 |
688 |
0.00 |
|
|
|
13 |
A2 |
425 |
408 |
0.00 |
|
|
|
14 |
A2 |
90 |
86 |
0.00 |
|
|
|
15 |
B1 |
2249 |
2158 |
235.92 |
|
|
|
16 |
B1 |
2224 |
2134 |
26.95 |
|
|
|
17 |
B1 |
966 |
926 |
76.99 |
|
|
|
18 |
B1 |
603 |
578 |
9.47 |
|
|
|
19 |
B1 |
320 |
307 |
19.80 |
|
|
|
20 |
B1 |
106 |
102 |
0.04 |
|
|
|
21 |
B2 |
2246 |
2154 |
72.97 |
|
|
|
22 |
B2 |
2234 |
2143 |
101.20 |
|
|
|
23 |
B2 |
962 |
923 |
37.02 |
|
|
|
24 |
B2 |
893 |
857 |
328.08 |
|
|
|
25 |
B2 |
730 |
700 |
297.21 |
|
|
|
26 |
B2 |
465 |
446 |
8.69 |
|
|
|
27 |
B2 |
440 |
422 |
15.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14725.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14128.0 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.032 |
|
|
|
2 |
Si |
0.070 |
|
|
|
3 |
Si |
0.070 |
|
|
|
4 |
H |
-0.024 |
|
|
|
5 |
H |
-0.024 |
|
|
|
6 |
H |
-0.020 |
|
|
|
7 |
H |
-0.020 |
|
|
|
8 |
H |
-0.021 |
|
|
|
9 |
H |
-0.021 |
|
|
|
10 |
H |
-0.021 |
|
|
|
11 |
H |
-0.021 |
|
|
|
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 |
0.068 |
0.068 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.416 |
0.000 |
0.000 |
y |
0.000 |
-47.496 |
0.000 |
z |
0.000 |
0.000 |
-47.121 |
|
Traceless |
| x | y | z |
x |
0.893 |
0.000 |
0.000 |
y |
0.000 |
-0.728 |
0.000 |
z |
0.000 |
0.000 |
-0.166 |
|
Polar |
3z2-r2 | -0.331 |
x2-y2 | 1.081 |
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 |
11.093 |
0.000 |
0.000 |
y |
0.000 |
16.165 |
0.000 |
z |
0.000 |
0.000 |
12.397 |
<r2> (average value of r
2) Å
2
<r2> |
209.077 |
(<r2>)1/2 |
14.459 |