Vibrational Frequencies calculated at TPSSh/aug-cc-pCVTZ
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 |
2229 |
2229 |
143.36 |
|
|
|
2 |
A1 |
2222 |
2222 |
7.94 |
|
|
|
3 |
A1 |
2199 |
2199 |
60.90 |
|
|
|
4 |
A1 |
958 |
958 |
70.72 |
|
|
|
5 |
A1 |
933 |
933 |
0.93 |
|
|
|
6 |
A1 |
895 |
895 |
174.90 |
|
|
|
7 |
A1 |
563 |
563 |
5.44 |
|
|
|
8 |
A1 |
381 |
381 |
0.55 |
|
|
|
9 |
A1 |
94 |
94 |
1.27 |
|
|
|
10 |
A2 |
2227 |
2227 |
0.00 |
|
|
|
11 |
A2 |
947 |
947 |
0.00 |
|
|
|
12 |
A2 |
707 |
707 |
0.00 |
|
|
|
13 |
A2 |
410 |
410 |
0.00 |
|
|
|
14 |
A2 |
51 |
51 |
0.00 |
|
|
|
15 |
B1 |
2232 |
2232 |
223.46 |
|
|
|
16 |
B1 |
2207 |
2207 |
25.27 |
|
|
|
17 |
B1 |
952 |
952 |
70.09 |
|
|
|
18 |
B1 |
593 |
593 |
9.27 |
|
|
|
19 |
B1 |
308 |
308 |
17.30 |
|
|
|
20 |
B1 |
74 |
74 |
0.09 |
|
|
|
21 |
B2 |
2228 |
2228 |
61.91 |
|
|
|
22 |
B2 |
2217 |
2217 |
103.48 |
|
|
|
23 |
B2 |
951 |
951 |
31.19 |
|
|
|
24 |
B2 |
881 |
881 |
323.59 |
|
|
|
25 |
B2 |
716 |
716 |
276.37 |
|
|
|
26 |
B2 |
459 |
459 |
6.07 |
|
|
|
27 |
B2 |
428 |
428 |
17.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14530.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14530.4 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.276 |
|
|
|
2 |
Si |
0.568 |
|
|
|
3 |
Si |
0.568 |
|
|
|
4 |
H |
-0.161 |
|
|
|
5 |
H |
-0.161 |
|
|
|
6 |
H |
-0.217 |
|
|
|
7 |
H |
-0.217 |
|
|
|
8 |
H |
-0.164 |
|
|
|
9 |
H |
-0.164 |
|
|
|
10 |
H |
-0.164 |
|
|
|
11 |
H |
-0.164 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.596 |
0.000 |
0.000 |
y |
0.000 |
17.070 |
0.000 |
z |
0.000 |
0.000 |
12.995 |
<r2> (average value of r
2) Å
2
<r2> |
208.755 |
(<r2>)1/2 |
14.448 |