Vibrational Frequencies calculated at LSDA/aug-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 |
3069 |
3040 |
2.46 |
|
|
|
2 |
A1 |
2976 |
2948 |
1.94 |
|
|
|
3 |
A1 |
2141 |
2121 |
94.92 |
|
|
|
4 |
A1 |
1383 |
1370 |
3.88 |
|
|
|
5 |
A1 |
1214 |
1202 |
15.16 |
|
|
|
6 |
A1 |
908 |
899 |
74.80 |
|
|
|
7 |
A1 |
826 |
818 |
35.26 |
|
|
|
8 |
A1 |
661 |
655 |
2.87 |
|
|
|
9 |
A1 |
191 |
189 |
0.35 |
|
|
|
10 |
A2 |
3064 |
3035 |
0.00 |
|
|
|
11 |
A2 |
1374 |
1361 |
0.00 |
|
|
|
12 |
A2 |
854 |
846 |
0.00 |
|
|
|
13 |
A2 |
550 |
544 |
0.00 |
|
|
|
14 |
A2 |
150 |
149 |
0.00 |
|
|
|
15 |
B1 |
3064 |
3036 |
4.74 |
|
|
|
16 |
B1 |
2144 |
2124 |
123.49 |
|
|
|
17 |
B1 |
1388 |
1375 |
10.95 |
|
|
|
18 |
B1 |
843 |
835 |
65.34 |
|
|
|
19 |
B1 |
437 |
433 |
7.35 |
|
|
|
20 |
B1 |
165 |
163 |
0.00 |
|
|
|
21 |
B2 |
3070 |
3041 |
1.49 |
|
|
|
22 |
B2 |
2977 |
2949 |
1.46 |
|
|
|
23 |
B2 |
1375 |
1362 |
2.45 |
|
|
|
24 |
B2 |
1207 |
1195 |
41.91 |
|
|
|
25 |
B2 |
873 |
865 |
191.76 |
|
|
|
26 |
B2 |
732 |
725 |
8.32 |
|
|
|
27 |
B2 |
604 |
598 |
9.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19118.4 cm
-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 18938.7 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 LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.846 |
|
|
|
2 |
H |
-0.260 |
|
|
|
3 |
H |
-0.260 |
|
|
|
4 |
C |
-0.756 |
|
|
|
5 |
C |
-0.756 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
H |
0.200 |
|
|
|
9 |
H |
0.200 |
|
|
|
10 |
H |
0.200 |
|
|
|
11 |
H |
0.200 |
|
|
|
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 |
-0.844 |
0.844 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.705 |
0.000 |
0.000 |
y |
0.000 |
-28.562 |
0.000 |
z |
0.000 |
0.000 |
-30.321 |
|
Traceless |
| x | y | z |
x |
-0.263 |
0.000 |
0.000 |
y |
0.000 |
1.451 |
0.000 |
z |
0.000 |
0.000 |
-1.187 |
|
Polar |
3z2-r2 | -2.375 |
x2-y2 | -1.142 |
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 |
7.861 |
0.000 |
0.000 |
y |
0.000 |
9.510 |
0.000 |
z |
0.000 |
0.000 |
8.532 |
<r2> (average value of r
2) Å
2
<r2> |
91.299 |
(<r2>)1/2 |
9.555 |