Vibrational Frequencies calculated at B3PW91/TZVP
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' |
3911 |
3771 |
79.86 |
82.21 |
0.26 |
0.42 |
2 |
A' |
2255 |
2175 |
104.51 |
124.58 |
0.26 |
0.41 |
3 |
A' |
2202 |
2124 |
94.48 |
211.62 |
0.08 |
0.14 |
4 |
A' |
983 |
948 |
198.10 |
15.54 |
0.73 |
0.84 |
5 |
A' |
960 |
926 |
103.96 |
15.97 |
0.75 |
0.86 |
6 |
A' |
886 |
855 |
17.86 |
11.74 |
0.71 |
0.83 |
7 |
A' |
833 |
803 |
187.13 |
9.04 |
0.30 |
0.46 |
8 |
A' |
669 |
645 |
71.73 |
8.06 |
0.73 |
0.84 |
9 |
A" |
2199 |
2120 |
180.50 |
79.71 |
0.75 |
0.86 |
10 |
A" |
940 |
907 |
75.73 |
21.93 |
0.75 |
0.86 |
11 |
A" |
708 |
682 |
75.34 |
16.69 |
0.75 |
0.86 |
12 |
A" |
200 |
192 |
121.09 |
2.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8372.7 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 8073.8 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.524 |
|
|
|
2 |
O |
-0.525 |
|
|
|
3 |
H |
-0.083 |
|
|
|
4 |
H |
-0.104 |
|
|
|
5 |
H |
-0.104 |
|
|
|
6 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.450 |
-0.150 |
0.000 |
1.458 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.890 |
-3.185 |
0.000 |
y |
-3.185 |
-20.579 |
0.000 |
z |
0.000 |
0.000 |
-21.849 |
|
Traceless |
| x | y | z |
x |
1.324 |
-3.185 |
0.000 |
y |
-3.185 |
0.290 |
0.000 |
z |
0.000 |
0.000 |
-1.614 |
|
Polar |
3z2-r2 | -3.228 |
x2-y2 | 0.689 |
xy | -3.185 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.341 |
-0.032 |
0.000 |
y |
-0.032 |
4.127 |
0.000 |
z |
0.000 |
0.000 |
4.169 |
<r2> (average value of r
2) Å
2
<r2> |
39.648 |
(<r2>)1/2 |
6.297 |