Vibrational Frequencies calculated at HF/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 |
3218 |
2929 |
25.72 |
|
|
|
| 2 |
A1 |
3147 |
2865 |
7.20 |
|
|
|
| 3 |
A1 |
2284 |
2079 |
150.96 |
|
|
|
| 4 |
A1 |
1578 |
1436 |
1.67 |
|
|
|
| 5 |
A1 |
1410 |
1284 |
10.22 |
|
|
|
| 6 |
A1 |
1042 |
948 |
128.99 |
|
|
|
| 7 |
A1 |
923 |
840 |
33.03 |
|
|
|
| 8 |
A1 |
679 |
618 |
6.30 |
|
|
|
| 9 |
A1 |
222 |
202 |
1.32 |
|
|
|
| 10 |
A2 |
3212 |
2923 |
0.00 |
|
|
|
| 11 |
A2 |
1570 |
1429 |
0.00 |
|
|
|
| 12 |
A2 |
956 |
870 |
0.00 |
|
|
|
| 13 |
A2 |
624 |
568 |
0.00 |
|
|
|
| 14 |
A2 |
163 |
149 |
0.00 |
|
|
|
| 15 |
B1 |
3214 |
2925 |
42.19 |
|
|
|
| 16 |
B1 |
2271 |
2067 |
211.99 |
|
|
|
| 17 |
B1 |
1582 |
1439 |
5.64 |
|
|
|
| 18 |
B1 |
950 |
864 |
82.55 |
|
|
|
| 19 |
B1 |
500 |
455 |
18.28 |
|
|
|
| 20 |
B1 |
183 |
166 |
0.01 |
|
|
|
| 21 |
B2 |
3217 |
2928 |
14.66 |
|
|
|
| 22 |
B2 |
3147 |
2864 |
11.51 |
|
|
|
| 23 |
B2 |
1572 |
1431 |
0.69 |
|
|
|
| 24 |
B2 |
1406 |
1279 |
27.62 |
|
|
|
| 25 |
B2 |
1003 |
913 |
271.62 |
|
|
|
| 26 |
B2 |
752 |
685 |
19.18 |
|
|
|
| 27 |
B2 |
694 |
632 |
16.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20758.2 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 18892.0 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.367 |
|
|
|
| 2 |
H |
-0.075 |
|
|
|
| 3 |
H |
-0.075 |
|
|
|
| 4 |
C |
-0.412 |
|
|
|
| 5 |
C |
-0.412 |
|
|
|
| 6 |
H |
0.102 |
|
|
|
| 7 |
H |
0.102 |
|
|
|
| 8 |
H |
0.101 |
|
|
|
| 9 |
H |
0.101 |
|
|
|
| 10 |
H |
0.101 |
|
|
|
| 11 |
H |
0.101 |
|
|
|
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 |
-0.712 |
0.712 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.885 |
0.000 |
0.000 |
| y |
0.000 |
-29.233 |
0.000 |
| z |
0.000 |
0.000 |
-30.508 |
|
| Traceless |
| | x | y | z |
| x |
-0.015 |
0.000 |
0.000 |
| y |
0.000 |
0.963 |
0.000 |
| z |
0.000 |
0.000 |
-0.949 |
|
| Polar |
| 3z2-r2 | -1.898 |
| x2-y2 | -0.652 |
| 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 |
6.739 |
0.000 |
0.000 |
| y |
0.000 |
7.814 |
0.000 |
| z |
0.000 |
0.000 |
7.153 |
<r2> (average value of r
2) Å
2
| <r2> |
92.582 |
| (<r2>)1/2 |
9.622 |