Vibrational Frequencies calculated at B2PLYP/Def2TZVPP
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 |
2250 |
2250 |
142.02 |
|
|
|
2 |
A1 |
2243 |
2243 |
15.52 |
|
|
|
3 |
A1 |
2220 |
2220 |
66.49 |
|
|
|
4 |
A1 |
971 |
971 |
74.30 |
|
|
|
5 |
A1 |
947 |
947 |
2.49 |
|
|
|
6 |
A1 |
909 |
909 |
194.48 |
|
|
|
7 |
A1 |
575 |
575 |
6.46 |
|
|
|
8 |
A1 |
387 |
387 |
0.57 |
|
|
|
9 |
A1 |
97 |
97 |
1.41 |
|
|
|
10 |
A2 |
2247 |
2247 |
0.00 |
|
|
|
11 |
A2 |
964 |
964 |
0.00 |
|
|
|
12 |
A2 |
720 |
720 |
0.00 |
|
|
|
13 |
A2 |
425 |
425 |
0.00 |
|
|
|
14 |
A2 |
92 |
92 |
0.00 |
|
|
|
15 |
B1 |
2252 |
2252 |
236.01 |
|
|
|
16 |
B1 |
2227 |
2227 |
25.81 |
|
|
|
17 |
B1 |
968 |
968 |
78.27 |
|
|
|
18 |
B1 |
605 |
605 |
9.80 |
|
|
|
19 |
B1 |
321 |
321 |
20.50 |
|
|
|
20 |
B1 |
108 |
108 |
0.05 |
|
|
|
21 |
B2 |
2248 |
2248 |
76.30 |
|
|
|
22 |
B2 |
2238 |
2238 |
98.07 |
|
|
|
23 |
B2 |
964 |
964 |
37.73 |
|
|
|
24 |
B2 |
897 |
897 |
331.34 |
|
|
|
25 |
B2 |
733 |
733 |
298.74 |
|
|
|
26 |
B2 |
466 |
466 |
8.95 |
|
|
|
27 |
B2 |
441 |
441 |
15.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14755.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14755.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.127 |
|
|
|
2 |
Si |
0.173 |
|
|
|
3 |
Si |
0.173 |
|
|
|
4 |
H |
-0.062 |
|
|
|
5 |
H |
-0.062 |
|
|
|
6 |
H |
-0.058 |
|
|
|
7 |
H |
-0.058 |
|
|
|
8 |
H |
-0.058 |
|
|
|
9 |
H |
-0.058 |
|
|
|
10 |
H |
-0.058 |
|
|
|
11 |
H |
-0.058 |
|
|
|
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 |
0.074 |
0.074 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.297 |
0.000 |
0.000 |
y |
0.000 |
-47.405 |
0.000 |
z |
0.000 |
0.000 |
-47.012 |
|
Traceless |
| x | y | z |
x |
0.912 |
0.000 |
0.000 |
y |
0.000 |
-0.751 |
0.000 |
z |
0.000 |
0.000 |
-0.161 |
|
Polar |
3z2-r2 | -0.322 |
x2-y2 | 1.109 |
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 |
11.021 |
0.000 |
0.000 |
y |
0.000 |
16.122 |
0.000 |
z |
0.000 |
0.000 |
12.344 |
<r2> (average value of r
2) Å
2
<r2> |
208.119 |
(<r2>)1/2 |
14.426 |