Vibrational Frequencies calculated at TPSSh/STO-3G
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 |
2724 |
2724 |
33.22 |
|
|
|
2 |
A1 |
2673 |
2673 |
20.60 |
|
|
|
3 |
A1 |
2671 |
2671 |
0.26 |
|
|
|
4 |
A1 |
1149 |
1149 |
115.02 |
|
|
|
5 |
A1 |
1136 |
1136 |
0.38 |
|
|
|
6 |
A1 |
1072 |
1072 |
192.57 |
|
|
|
7 |
A1 |
675 |
675 |
15.41 |
|
|
|
8 |
A1 |
487 |
487 |
3.05 |
|
|
|
9 |
A1 |
133 |
133 |
2.37 |
|
|
|
10 |
A2 |
2722 |
2722 |
0.00 |
|
|
|
11 |
A2 |
1137 |
1137 |
0.00 |
|
|
|
12 |
A2 |
866 |
866 |
0.00 |
|
|
|
13 |
A2 |
559 |
559 |
0.00 |
|
|
|
14 |
A2 |
44 |
44 |
0.00 |
|
|
|
15 |
B1 |
2724 |
2724 |
58.54 |
|
|
|
16 |
B1 |
2705 |
2705 |
10.11 |
|
|
|
17 |
B1 |
1139 |
1139 |
95.36 |
|
|
|
18 |
B1 |
706 |
706 |
17.59 |
|
|
|
19 |
B1 |
417 |
417 |
31.61 |
|
|
|
20 |
B1 |
55 |
55 |
0.09 |
|
|
|
21 |
B2 |
2724 |
2724 |
13.37 |
|
|
|
22 |
B2 |
2671 |
2671 |
18.52 |
|
|
|
23 |
B2 |
1143 |
1143 |
27.78 |
|
|
|
24 |
B2 |
1055 |
1055 |
329.30 |
|
|
|
25 |
B2 |
884 |
884 |
370.20 |
|
|
|
26 |
B2 |
603 |
603 |
4.55 |
|
|
|
27 |
B2 |
569 |
569 |
26.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17721.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17721.8 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 TPSSh/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.261 |
|
|
|
2 |
Si |
0.384 |
|
|
|
3 |
Si |
0.384 |
|
|
|
4 |
H |
-0.127 |
|
|
|
5 |
H |
-0.127 |
|
|
|
6 |
H |
-0.128 |
|
|
|
7 |
H |
-0.128 |
|
|
|
8 |
H |
-0.130 |
|
|
|
9 |
H |
-0.130 |
|
|
|
10 |
H |
-0.130 |
|
|
|
11 |
H |
-0.130 |
|
|
|
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 |
0.076 |
0.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.237 |
0.000 |
0.000 |
y |
0.000 |
6.587 |
0.000 |
z |
0.000 |
0.000 |
4.764 |
<r2> (average value of r
2) Å
2
<r2> |
195.019 |
(<r2>)1/2 |
13.965 |