Vibrational Frequencies calculated at HSEh1PBE/3-21G
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' |
3654 |
3520 |
35.54 |
128.09 |
0.30 |
0.47 |
2 |
A' |
2247 |
2165 |
115.63 |
107.11 |
0.24 |
0.39 |
3 |
A' |
2175 |
2095 |
126.57 |
164.16 |
0.09 |
0.16 |
4 |
A' |
1046 |
1008 |
172.02 |
17.46 |
0.67 |
0.80 |
5 |
A' |
954 |
919 |
100.08 |
15.51 |
0.73 |
0.84 |
6 |
A' |
923 |
889 |
61.20 |
40.82 |
0.75 |
0.86 |
7 |
A' |
792 |
763 |
151.47 |
8.65 |
0.10 |
0.18 |
8 |
A' |
724 |
698 |
97.13 |
7.25 |
0.73 |
0.85 |
9 |
A" |
2167 |
2087 |
215.95 |
68.65 |
0.75 |
0.86 |
10 |
A" |
892 |
860 |
76.30 |
39.31 |
0.75 |
0.86 |
11 |
A" |
730 |
704 |
96.17 |
14.10 |
0.75 |
0.86 |
12 |
A" |
281 |
271 |
154.94 |
4.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8292.6 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 7988.2 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 HSEh1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.764 |
|
|
|
2 |
O |
-0.707 |
|
|
|
3 |
H |
-0.127 |
|
|
|
4 |
H |
-0.156 |
|
|
|
5 |
H |
-0.156 |
|
|
|
6 |
H |
0.380 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.702 |
0.040 |
0.000 |
1.702 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.345 |
-3.457 |
0.000 |
y |
-3.457 |
-20.638 |
0.000 |
z |
0.000 |
0.000 |
-22.232 |
|
Traceless |
| x | y | z |
x |
1.090 |
-3.457 |
0.000 |
y |
-3.457 |
0.651 |
0.000 |
z |
0.000 |
0.000 |
-1.741 |
|
Polar |
3z2-r2 | -3.482 |
x2-y2 | 0.292 |
xy | -3.457 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.510 |
-0.190 |
0.000 |
y |
-0.190 |
3.735 |
0.000 |
z |
0.000 |
0.000 |
3.184 |
<r2> (average value of r
2) Å
2
<r2> |
40.834 |
(<r2>)1/2 |
6.390 |