Vibrational Frequencies calculated at HF/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
4215 |
3795 |
138.20 |
97.00 |
0.31 |
0.48 |
2 |
A' |
2347 |
2114 |
113.79 |
136.45 |
0.15 |
0.26 |
3 |
A' |
2294 |
2066 |
134.05 |
158.11 |
0.12 |
0.21 |
4 |
A' |
1071 |
964 |
310.11 |
30.55 |
0.73 |
0.84 |
5 |
A' |
1048 |
944 |
198.25 |
31.77 |
0.75 |
0.86 |
6 |
A' |
914 |
823 |
35.97 |
6.66 |
0.70 |
0.82 |
7 |
A' |
782 |
704 |
132.99 |
16.98 |
0.51 |
0.68 |
8 |
A' |
661 |
595 |
234.77 |
6.73 |
0.30 |
0.46 |
9 |
A" |
2277 |
2050 |
220.97 |
62.56 |
0.75 |
0.86 |
10 |
A" |
1033 |
930 |
136.77 |
35.94 |
0.75 |
0.86 |
11 |
A" |
764 |
688 |
123.58 |
17.74 |
0.75 |
0.86 |
12 |
A" |
176 |
158 |
274.01 |
3.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8790.7 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 7915.1 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.178 |
|
|
|
2 |
O |
-1.031 |
|
|
|
3 |
H |
-0.178 |
|
|
|
4 |
H |
-0.203 |
|
|
|
5 |
H |
-0.203 |
|
|
|
6 |
H |
0.438 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.648 |
-0.526 |
0.000 |
1.730 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.260 |
-3.705 |
0.000 |
y |
-3.705 |
-20.153 |
0.000 |
z |
0.000 |
0.000 |
-22.668 |
|
Traceless |
| x | y | z |
x |
0.150 |
-3.705 |
0.000 |
y |
-3.705 |
1.811 |
0.000 |
z |
0.000 |
0.000 |
-1.961 |
|
Polar |
3z2-r2 | -3.923 |
x2-y2 | -1.108 |
xy | -3.705 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.382 |
-0.110 |
0.000 |
y |
-0.110 |
3.205 |
0.000 |
z |
0.000 |
0.000 |
3.178 |
<r2> (average value of r
2) Å
2
<r2> |
40.718 |
(<r2>)1/2 |
6.381 |