Vibrational Frequencies calculated at HF/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 |
A1 |
3259 |
2951 |
15.50 |
|
|
|
2 |
A1 |
3187 |
2886 |
5.94 |
|
|
|
3 |
A1 |
2248 |
2036 |
162.21 |
|
|
|
4 |
A1 |
1637 |
1483 |
7.66 |
|
|
|
5 |
A1 |
1477 |
1337 |
18.00 |
|
|
|
6 |
A1 |
1040 |
942 |
170.87 |
|
|
|
7 |
A1 |
988 |
895 |
34.44 |
|
|
|
8 |
A1 |
671 |
608 |
5.20 |
|
|
|
9 |
A1 |
217 |
196 |
2.32 |
|
|
|
10 |
A2 |
3256 |
2948 |
0.00 |
|
|
|
11 |
A2 |
1629 |
1475 |
0.00 |
|
|
|
12 |
A2 |
993 |
899 |
0.00 |
|
|
|
13 |
A2 |
666 |
603 |
0.00 |
|
|
|
14 |
A2 |
138 |
125 |
0.00 |
|
|
|
15 |
B1 |
3257 |
2950 |
26.17 |
|
|
|
16 |
B1 |
2233 |
2023 |
237.31 |
|
|
|
17 |
B1 |
1639 |
1485 |
16.61 |
|
|
|
18 |
B1 |
1004 |
909 |
107.52 |
|
|
|
19 |
B1 |
501 |
453 |
27.40 |
|
|
|
20 |
B1 |
153 |
139 |
0.01 |
|
|
|
21 |
B2 |
3259 |
2951 |
7.46 |
|
|
|
22 |
B2 |
3186 |
2886 |
12.17 |
|
|
|
23 |
B2 |
1631 |
1477 |
4.10 |
|
|
|
24 |
B2 |
1470 |
1331 |
39.60 |
|
|
|
25 |
B2 |
1011 |
916 |
306.97 |
|
|
|
26 |
B2 |
756 |
684 |
38.40 |
|
|
|
27 |
B2 |
742 |
672 |
20.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21123.6 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 19129.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.230 |
|
|
|
2 |
H |
-0.215 |
|
|
|
3 |
H |
-0.215 |
|
|
|
4 |
C |
-1.053 |
|
|
|
5 |
C |
-1.053 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
H |
0.220 |
|
|
|
8 |
H |
0.216 |
|
|
|
9 |
H |
0.216 |
|
|
|
10 |
H |
0.216 |
|
|
|
11 |
H |
0.216 |
|
|
|
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 |
-0.640 |
0.640 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.612 |
0.000 |
0.000 |
y |
0.000 |
-29.958 |
0.000 |
z |
0.000 |
0.000 |
-31.067 |
|
Traceless |
| x | y | z |
x |
-0.100 |
0.000 |
0.000 |
y |
0.000 |
0.882 |
0.000 |
z |
0.000 |
0.000 |
-0.782 |
|
Polar |
3z2-r2 | -1.563 |
x2-y2 | -0.654 |
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 |
5.641 |
0.000 |
0.000 |
y |
0.000 |
6.434 |
0.000 |
z |
0.000 |
0.000 |
5.948 |
<r2> (average value of r
2) Å
2
<r2> |
95.116 |
(<r2>)1/2 |
9.753 |