Vibrational Frequencies calculated at B2PLYP/6-31G*
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 |
3162 |
3001 |
15.35 |
|
|
|
2 |
A1 |
3079 |
2923 |
3.72 |
|
|
|
3 |
A1 |
2255 |
2140 |
141.78 |
|
|
|
4 |
A1 |
1519 |
1441 |
2.36 |
|
|
|
5 |
A1 |
1358 |
1289 |
11.65 |
|
|
|
6 |
A1 |
987 |
937 |
122.20 |
|
|
|
7 |
A1 |
897 |
852 |
31.97 |
|
|
|
8 |
A1 |
656 |
623 |
3.89 |
|
|
|
9 |
A1 |
205 |
195 |
0.62 |
|
|
|
10 |
A2 |
3158 |
2997 |
0.00 |
|
|
|
11 |
A2 |
1510 |
1433 |
0.00 |
|
|
|
12 |
A2 |
919 |
872 |
0.00 |
|
|
|
13 |
A2 |
600 |
569 |
0.00 |
|
|
|
14 |
A2 |
155 |
147 |
0.00 |
|
|
|
15 |
B1 |
3159 |
2999 |
25.50 |
|
|
|
16 |
B1 |
2254 |
2139 |
207.89 |
|
|
|
17 |
B1 |
1522 |
1445 |
8.36 |
|
|
|
18 |
B1 |
921 |
874 |
85.82 |
|
|
|
19 |
B1 |
470 |
446 |
11.95 |
|
|
|
20 |
B1 |
171 |
162 |
0.00 |
|
|
|
21 |
B2 |
3162 |
3001 |
7.33 |
|
|
|
22 |
B2 |
3079 |
2923 |
6.44 |
|
|
|
23 |
B2 |
1512 |
1436 |
1.60 |
|
|
|
24 |
B2 |
1351 |
1283 |
28.17 |
|
|
|
25 |
B2 |
956 |
907 |
252.81 |
|
|
|
26 |
B2 |
730 |
693 |
12.10 |
|
|
|
27 |
B2 |
665 |
631 |
13.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20205.2 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 19178.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.569 |
|
|
|
2 |
H |
-0.101 |
|
|
|
3 |
H |
-0.101 |
|
|
|
4 |
C |
-0.694 |
|
|
|
5 |
C |
-0.694 |
|
|
|
6 |
H |
0.174 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.169 |
|
|
|
11 |
H |
0.169 |
|
|
|
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 |
-0.770 |
0.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.445 |
0.000 |
0.000 |
y |
0.000 |
-28.359 |
0.000 |
z |
0.000 |
0.000 |
-29.907 |
|
Traceless |
| x | y | z |
x |
-0.312 |
0.000 |
0.000 |
y |
0.000 |
1.317 |
0.000 |
z |
0.000 |
0.000 |
-1.005 |
|
Polar |
3z2-r2 | -2.009 |
x2-y2 | -1.086 |
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 |
5.879 |
0.000 |
0.000 |
y |
0.000 |
6.862 |
0.000 |
z |
0.000 |
0.000 |
6.295 |
<r2> (average value of r
2) Å
2
<r2> |
92.642 |
(<r2>)1/2 |
9.625 |