Vibrational Frequencies calculated at B1B95/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3605 |
3450 |
20.65 |
119.19 |
0.10 |
0.17 |
2 |
A' |
2240 |
2144 |
77.12 |
214.42 |
0.05 |
0.10 |
3 |
A' |
2187 |
2093 |
182.60 |
136.31 |
0.27 |
0.42 |
4 |
A' |
1586 |
1518 |
35.49 |
2.95 |
0.75 |
0.86 |
5 |
A' |
984 |
942 |
206.25 |
6.42 |
0.73 |
0.85 |
6 |
A' |
924 |
884 |
90.88 |
11.33 |
0.74 |
0.85 |
7 |
A' |
849 |
813 |
30.28 |
11.17 |
0.27 |
0.42 |
8 |
A' |
701 |
671 |
59.10 |
11.57 |
0.57 |
0.73 |
9 |
A' |
414 |
396 |
176.72 |
1.21 |
0.11 |
0.19 |
10 |
A" |
3698 |
3539 |
24.27 |
60.25 |
0.75 |
0.86 |
11 |
A" |
2244 |
2148 |
144.67 |
71.99 |
0.75 |
0.86 |
12 |
A" |
979 |
937 |
50.84 |
13.92 |
0.75 |
0.86 |
13 |
A" |
921 |
882 |
59.99 |
2.21 |
0.75 |
0.86 |
14 |
A" |
628 |
601 |
27.34 |
1.67 |
0.75 |
0.86 |
15 |
A" |
185 |
177 |
11.83 |
0.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11072.3 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 10597.3 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.188 |
|
|
|
2 |
N |
-0.376 |
|
|
|
3 |
H |
-0.063 |
|
|
|
4 |
H |
-0.031 |
|
|
|
5 |
H |
-0.031 |
|
|
|
6 |
H |
0.156 |
|
|
|
7 |
H |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.776 |
1.107 |
0.000 |
1.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.596 |
2.014 |
0.000 |
y |
2.014 |
-20.306 |
0.000 |
z |
0.000 |
0.000 |
-20.562 |
|
Traceless |
| x | y | z |
x |
-3.163 |
2.014 |
0.000 |
y |
2.014 |
1.773 |
0.000 |
z |
0.000 |
0.000 |
1.389 |
|
Polar |
3z2-r2 | 2.779 |
x2-y2 | -3.290 |
xy | 2.014 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.965 |
-0.065 |
0.000 |
y |
-0.065 |
5.530 |
0.000 |
z |
0.000 |
0.000 |
5.159 |
<r2> (average value of r
2) Å
2
<r2> |
43.594 |
(<r2>)1/2 |
6.603 |