Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
| 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 |
3073 |
3056 |
7.84 |
|
|
|
| 2 |
A1 |
2978 |
2961 |
4.88 |
|
|
|
| 3 |
A1 |
2119 |
2106 |
108.79 |
|
|
|
| 4 |
A1 |
1389 |
1381 |
1.49 |
|
|
|
| 5 |
A1 |
1219 |
1212 |
5.42 |
|
|
|
| 6 |
A1 |
910 |
905 |
76.77 |
|
|
|
| 7 |
A1 |
830 |
825 |
37.37 |
|
|
|
| 8 |
A1 |
631 |
628 |
3.85 |
|
|
|
| 9 |
A1 |
196 |
195 |
0.26 |
|
|
|
| 10 |
A2 |
3069 |
3051 |
0.00 |
|
|
|
| 11 |
A2 |
1380 |
1372 |
0.00 |
|
|
|
| 12 |
A2 |
857 |
852 |
0.00 |
|
|
|
| 13 |
A2 |
560 |
556 |
0.00 |
|
|
|
| 14 |
A2 |
157 |
156 |
0.00 |
|
|
|
| 15 |
B1 |
3070 |
3052 |
13.51 |
|
|
|
| 16 |
B1 |
2123 |
2111 |
143.19 |
|
|
|
| 17 |
B1 |
1394 |
1386 |
6.37 |
|
|
|
| 18 |
B1 |
846 |
841 |
66.79 |
|
|
|
| 19 |
B1 |
442 |
439 |
6.93 |
|
|
|
| 20 |
B1 |
170 |
169 |
0.00 |
|
|
|
| 21 |
B2 |
3074 |
3056 |
4.00 |
|
|
|
| 22 |
B2 |
2978 |
2961 |
7.64 |
|
|
|
| 23 |
B2 |
1382 |
1374 |
1.04 |
|
|
|
| 24 |
B2 |
1212 |
1205 |
14.61 |
|
|
|
| 25 |
B2 |
875 |
870 |
199.01 |
|
|
|
| 26 |
B2 |
702 |
698 |
14.56 |
|
|
|
| 27 |
B2 |
619 |
616 |
9.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19127.2 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 19016.3 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 PBEPBE/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.200 |
|
|
|
| 2 |
H |
-0.053 |
|
|
|
| 3 |
H |
-0.053 |
|
|
|
| 4 |
C |
-0.208 |
|
|
|
| 5 |
C |
-0.208 |
|
|
|
| 6 |
H |
0.057 |
|
|
|
| 7 |
H |
0.057 |
|
|
|
| 8 |
H |
0.052 |
|
|
|
| 9 |
H |
0.052 |
|
|
|
| 10 |
H |
0.052 |
|
|
|
| 11 |
H |
0.052 |
|
|
|
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 |
-0.842 |
0.842 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.488 |
0.000 |
0.000 |
| y |
0.000 |
-28.219 |
0.000 |
| z |
0.000 |
0.000 |
-29.992 |
|
| Traceless |
| | x | y | z |
| x |
-0.382 |
0.000 |
0.000 |
| y |
0.000 |
1.521 |
0.000 |
| z |
0.000 |
0.000 |
-1.138 |
|
| Polar |
| 3z2-r2 | -2.277 |
| x2-y2 | -1.269 |
| 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 |
6.823 |
0.000 |
0.000 |
| y |
0.000 |
8.090 |
0.000 |
| z |
0.000 |
0.000 |
7.328 |
<r2> (average value of r
2) Å
2
| <r2> |
93.832 |
| (<r2>)1/2 |
9.687 |