Vibrational Frequencies calculated at HF/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 |
3751 |
3062 |
1.47 |
|
|
|
2 |
A1 |
3568 |
2913 |
0.21 |
|
|
|
3 |
A1 |
2878 |
2350 |
22.14 |
|
|
|
4 |
A1 |
1855 |
1515 |
0.60 |
|
|
|
5 |
A1 |
1687 |
1378 |
1.46 |
|
|
|
6 |
A1 |
1242 |
1014 |
155.07 |
|
|
|
7 |
A1 |
1105 |
902 |
38.40 |
|
|
|
8 |
A1 |
816 |
666 |
1.16 |
|
|
|
9 |
A1 |
260 |
212 |
3.69 |
|
|
|
10 |
A2 |
3751 |
3062 |
0.00 |
|
|
|
11 |
A2 |
1852 |
1512 |
0.00 |
|
|
|
12 |
A2 |
1139 |
930 |
0.00 |
|
|
|
13 |
A2 |
801 |
654 |
0.00 |
|
|
|
14 |
A2 |
149 |
121 |
0.00 |
|
|
|
15 |
B1 |
3751 |
3063 |
2.43 |
|
|
|
16 |
B1 |
2910 |
2376 |
31.91 |
|
|
|
17 |
B1 |
1855 |
1515 |
1.98 |
|
|
|
18 |
B1 |
1125 |
919 |
82.91 |
|
|
|
19 |
B1 |
607 |
495 |
28.82 |
|
|
|
20 |
B1 |
162 |
132 |
0.07 |
|
|
|
21 |
B2 |
3750 |
3062 |
0.48 |
|
|
|
22 |
B2 |
3568 |
2913 |
0.32 |
|
|
|
23 |
B2 |
1853 |
1513 |
0.12 |
|
|
|
24 |
B2 |
1681 |
1372 |
1.63 |
|
|
|
25 |
B2 |
1170 |
955 |
295.00 |
|
|
|
26 |
B2 |
912 |
745 |
10.13 |
|
|
|
27 |
B2 |
882 |
721 |
30.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24539.0 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 20036.1 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.790 |
|
|
|
2 |
H |
-0.173 |
|
|
|
3 |
H |
-0.173 |
|
|
|
4 |
C |
-0.379 |
|
|
|
5 |
C |
-0.379 |
|
|
|
6 |
H |
0.053 |
|
|
|
7 |
H |
0.053 |
|
|
|
8 |
H |
0.052 |
|
|
|
9 |
H |
0.052 |
|
|
|
10 |
H |
0.052 |
|
|
|
11 |
H |
0.052 |
|
|
|
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 |
-0.057 |
0.057 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.168 |
0.000 |
0.000 |
y |
0.000 |
-27.765 |
0.000 |
z |
0.000 |
0.000 |
-27.529 |
|
Traceless |
| x | y | z |
x |
0.479 |
0.000 |
0.000 |
y |
0.000 |
-0.417 |
0.000 |
z |
0.000 |
0.000 |
-0.063 |
|
Polar |
3z2-r2 | -0.125 |
x2-y2 | 0.597 |
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 |
2.848 |
0.000 |
0.000 |
y |
0.000 |
3.375 |
0.000 |
z |
0.000 |
0.000 |
3.009 |
<r2> (average value of r
2) Å
2
<r2> |
89.165 |
(<r2>)1/2 |
9.443 |