Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3133 |
3003 |
15.23 |
|
|
|
2 |
A1 |
3050 |
2924 |
5.31 |
|
|
|
3 |
A1 |
2203 |
2112 |
123.60 |
|
|
|
4 |
A1 |
1483 |
1421 |
5.14 |
|
|
|
5 |
A1 |
1314 |
1259 |
14.93 |
|
|
|
6 |
A1 |
957 |
918 |
109.31 |
|
|
|
7 |
A1 |
872 |
836 |
36.49 |
|
|
|
8 |
A1 |
661 |
634 |
3.86 |
|
|
|
9 |
A1 |
201 |
193 |
0.79 |
|
|
|
10 |
A2 |
3128 |
2999 |
0.00 |
|
|
|
11 |
A2 |
1473 |
1412 |
0.00 |
|
|
|
12 |
A2 |
895 |
858 |
0.00 |
|
|
|
13 |
A2 |
584 |
560 |
0.00 |
|
|
|
14 |
A2 |
145 |
139 |
0.00 |
|
|
|
15 |
B1 |
3130 |
3000 |
26.17 |
|
|
|
16 |
B1 |
2200 |
2108 |
165.96 |
|
|
|
17 |
B1 |
1487 |
1426 |
13.82 |
|
|
|
18 |
B1 |
893 |
856 |
82.56 |
|
|
|
19 |
B1 |
455 |
436 |
12.11 |
|
|
|
20 |
B1 |
164 |
157 |
0.00 |
|
|
|
21 |
B2 |
3133 |
3003 |
8.27 |
|
|
|
22 |
B2 |
3050 |
2924 |
9.01 |
|
|
|
23 |
B2 |
1475 |
1414 |
2.97 |
|
|
|
24 |
B2 |
1306 |
1252 |
38.33 |
|
|
|
25 |
B2 |
922 |
884 |
247.78 |
|
|
|
26 |
B2 |
733 |
703 |
12.34 |
|
|
|
27 |
B2 |
644 |
618 |
14.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19844.9 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 19023.3 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.699 |
|
|
|
2 |
H |
-0.085 |
|
|
|
3 |
H |
-0.085 |
|
|
|
4 |
C |
-0.979 |
|
|
|
5 |
C |
-0.979 |
|
|
|
6 |
H |
0.242 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.237 |
|
|
|
9 |
H |
0.237 |
|
|
|
10 |
H |
0.237 |
|
|
|
11 |
H |
0.237 |
|
|
|
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 |
-0.782 |
0.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.575 |
0.000 |
0.000 |
y |
0.000 |
-28.652 |
0.000 |
z |
0.000 |
0.000 |
-30.155 |
|
Traceless |
| x | y | z |
x |
-0.172 |
0.000 |
0.000 |
y |
0.000 |
1.213 |
0.000 |
z |
0.000 |
0.000 |
-1.042 |
|
Polar |
3z2-r2 | -2.083 |
x2-y2 | -0.924 |
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 |
6.613 |
0.000 |
0.000 |
y |
0.000 |
7.600 |
0.000 |
z |
0.000 |
0.000 |
7.060 |
<r2> (average value of r
2) Å
2
<r2> |
92.098 |
(<r2>)1/2 |
9.597 |