Vibrational Frequencies calculated at wB97X-D/TZVP
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 |
3140 |
2999 |
11.79 |
|
|
|
2 |
A1 |
3053 |
2915 |
4.93 |
|
|
|
3 |
A1 |
2148 |
2051 |
121.38 |
|
|
|
4 |
A1 |
1466 |
1400 |
4.58 |
|
|
|
5 |
A1 |
1307 |
1248 |
15.75 |
|
|
|
6 |
A1 |
968 |
924 |
105.49 |
|
|
|
7 |
A1 |
870 |
831 |
34.09 |
|
|
|
8 |
A1 |
665 |
635 |
4.58 |
|
|
|
9 |
A1 |
204 |
195 |
0.96 |
|
|
|
10 |
A2 |
3135 |
2994 |
0.00 |
|
|
|
11 |
A2 |
1467 |
1401 |
0.00 |
|
|
|
12 |
A2 |
898 |
858 |
0.00 |
|
|
|
13 |
A2 |
588 |
561 |
0.00 |
|
|
|
14 |
A2 |
123 |
117 |
0.00 |
|
|
|
15 |
B1 |
3136 |
2995 |
20.86 |
|
|
|
16 |
B1 |
2142 |
2046 |
165.85 |
|
|
|
17 |
B1 |
1479 |
1413 |
12.47 |
|
|
|
18 |
B1 |
892 |
852 |
75.50 |
|
|
|
19 |
B1 |
461 |
440 |
13.46 |
|
|
|
20 |
B1 |
160 |
153 |
0.00 |
|
|
|
21 |
B2 |
3140 |
2999 |
7.05 |
|
|
|
22 |
B2 |
3053 |
2916 |
7.24 |
|
|
|
23 |
B2 |
1460 |
1394 |
2.89 |
|
|
|
24 |
B2 |
1301 |
1243 |
39.32 |
|
|
|
25 |
B2 |
928 |
886 |
233.01 |
|
|
|
26 |
B2 |
735 |
702 |
14.28 |
|
|
|
27 |
B2 |
647 |
618 |
14.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19782.1 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 18891.9 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 wB97X-D/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.510 |
|
|
|
2 |
H |
-0.120 |
|
|
|
3 |
H |
-0.120 |
|
|
|
4 |
C |
-0.534 |
|
|
|
5 |
C |
-0.534 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
0.140 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.129 |
|
|
|
10 |
H |
0.129 |
|
|
|
11 |
H |
0.129 |
|
|
|
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 |
-0.720 |
0.720 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.508 |
0.000 |
0.000 |
y |
0.000 |
-28.754 |
0.000 |
z |
0.000 |
0.000 |
-30.142 |
|
Traceless |
| x | y | z |
x |
-0.060 |
0.000 |
0.000 |
y |
0.000 |
1.071 |
0.000 |
z |
0.000 |
0.000 |
-1.011 |
|
Polar |
3z2-r2 | -2.023 |
x2-y2 | -0.754 |
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 |
6.946 |
0.000 |
0.000 |
y |
0.000 |
8.008 |
0.000 |
z |
0.000 |
0.000 |
7.385 |
<r2> (average value of r
2) Å
2
<r2> |
92.362 |
(<r2>)1/2 |
9.611 |