Vibrational Frequencies calculated at HF/6-31G(2df,p)
| 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 |
3236 |
2930 |
23.71 |
|
|
|
| 2 |
A1 |
3159 |
2861 |
5.62 |
|
|
|
| 3 |
A1 |
2294 |
2077 |
146.79 |
|
|
|
| 4 |
A1 |
1581 |
1431 |
1.07 |
|
|
|
| 5 |
A1 |
1417 |
1283 |
8.86 |
|
|
|
| 6 |
A1 |
1047 |
948 |
130.17 |
|
|
|
| 7 |
A1 |
923 |
836 |
34.57 |
|
|
|
| 8 |
A1 |
678 |
614 |
5.49 |
|
|
|
| 9 |
A1 |
220 |
199 |
1.01 |
|
|
|
| 10 |
A2 |
3231 |
2925 |
0.00 |
|
|
|
| 11 |
A2 |
1573 |
1424 |
0.00 |
|
|
|
| 12 |
A2 |
959 |
869 |
0.00 |
|
|
|
| 13 |
A2 |
624 |
565 |
0.00 |
|
|
|
| 14 |
A2 |
164 |
149 |
0.00 |
|
|
|
| 15 |
B1 |
3233 |
2927 |
38.11 |
|
|
|
| 16 |
B1 |
2280 |
2065 |
206.75 |
|
|
|
| 17 |
B1 |
1585 |
1435 |
4.30 |
|
|
|
| 18 |
B1 |
952 |
862 |
86.51 |
|
|
|
| 19 |
B1 |
499 |
452 |
15.81 |
|
|
|
| 20 |
B1 |
183 |
166 |
0.01 |
|
|
|
| 21 |
B2 |
3235 |
2929 |
12.12 |
|
|
|
| 22 |
B2 |
3159 |
2860 |
9.70 |
|
|
|
| 23 |
B2 |
1576 |
1427 |
0.39 |
|
|
|
| 24 |
B2 |
1412 |
1278 |
22.88 |
|
|
|
| 25 |
B2 |
1009 |
913 |
278.02 |
|
|
|
| 26 |
B2 |
752 |
681 |
17.16 |
|
|
|
| 27 |
B2 |
692 |
627 |
14.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20835.2 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18866.3 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/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.373 |
|
|
|
| 2 |
H |
-0.047 |
|
|
|
| 3 |
H |
-0.047 |
|
|
|
| 4 |
C |
-0.573 |
|
|
|
| 5 |
C |
-0.573 |
|
|
|
| 6 |
H |
0.148 |
|
|
|
| 7 |
H |
0.148 |
|
|
|
| 8 |
H |
0.143 |
|
|
|
| 9 |
H |
0.143 |
|
|
|
| 10 |
H |
0.143 |
|
|
|
| 11 |
H |
0.143 |
|
|
|
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 |
-0.721 |
0.721 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.467 |
0.000 |
0.000 |
| y |
0.000 |
-28.704 |
0.000 |
| z |
0.000 |
0.000 |
-30.028 |
|
| Traceless |
| | x | y | z |
| x |
-0.101 |
0.000 |
0.000 |
| y |
0.000 |
1.043 |
0.000 |
| z |
0.000 |
0.000 |
-0.943 |
|
| Polar |
| 3z2-r2 | -1.885 |
| x2-y2 | -0.763 |
| 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 |
6.022 |
0.000 |
0.000 |
| y |
0.000 |
6.980 |
0.000 |
| z |
0.000 |
0.000 |
6.379 |
<r2> (average value of r
2) Å
2
| <r2> |
92.206 |
| (<r2>)1/2 |
9.602 |