Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3765 |
3401 |
14.12 |
105.63 |
0.14 |
0.24 |
2 |
A' |
2325 |
2100 |
103.07 |
204.50 |
0.07 |
0.13 |
3 |
A' |
2277 |
2057 |
259.07 |
133.84 |
0.34 |
0.51 |
4 |
A' |
1766 |
1595 |
58.36 |
3.09 |
0.63 |
0.78 |
5 |
A' |
1059 |
957 |
285.78 |
16.26 |
0.75 |
0.86 |
6 |
A' |
1005 |
908 |
141.07 |
18.55 |
0.74 |
0.85 |
7 |
A' |
858 |
775 |
54.70 |
8.17 |
0.30 |
0.46 |
8 |
A' |
762 |
688 |
110.34 |
16.08 |
0.57 |
0.73 |
9 |
A' |
469 |
424 |
245.63 |
1.48 |
0.26 |
0.41 |
10 |
A" |
3857 |
3485 |
15.82 |
67.29 |
0.75 |
0.86 |
11 |
A" |
2328 |
2103 |
225.84 |
85.07 |
0.75 |
0.86 |
12 |
A" |
1055 |
953 |
123.31 |
18.95 |
0.75 |
0.86 |
13 |
A" |
1005 |
908 |
52.65 |
6.51 |
0.75 |
0.86 |
14 |
A" |
667 |
602 |
40.78 |
3.50 |
0.75 |
0.86 |
15 |
A" |
190 |
172 |
18.65 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11693.2 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 10563.7 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.537 |
|
|
|
2 |
N |
-0.911 |
|
|
|
3 |
H |
-0.124 |
|
|
|
4 |
H |
-0.101 |
|
|
|
5 |
H |
-0.101 |
|
|
|
6 |
H |
0.350 |
|
|
|
7 |
H |
0.350 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.002 |
0.895 |
0.000 |
1.344 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.724 |
2.414 |
0.000 |
y |
2.414 |
-19.488 |
0.000 |
z |
0.000 |
0.000 |
-19.362 |
|
Traceless |
| x | y | z |
x |
-3.299 |
2.414 |
0.000 |
y |
2.414 |
1.555 |
0.000 |
z |
0.000 |
0.000 |
1.744 |
|
Polar |
3z2-r2 | 3.489 |
x2-y2 | -3.236 |
xy | 2.414 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.150 |
-0.083 |
0.000 |
y |
-0.083 |
4.357 |
0.000 |
z |
0.000 |
0.000 |
4.347 |
<r2> (average value of r
2) Å
2
<r2> |
37.229 |
(<r2>)1/2 |
6.102 |