Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3334 |
3084 |
25.42 |
66.64 |
0.10 |
0.18 |
2 |
A' |
2600 |
2406 |
29.45 |
48.97 |
0.35 |
0.52 |
3 |
A' |
2514 |
2326 |
54.06 |
77.19 |
0.14 |
0.25 |
4 |
A' |
1812 |
1677 |
1.34 |
13.53 |
0.67 |
0.80 |
5 |
A' |
1090 |
1008 |
145.39 |
19.64 |
0.74 |
0.85 |
6 |
A' |
1048 |
969 |
161.60 |
12.11 |
0.75 |
0.86 |
7 |
A' |
909 |
841 |
43.56 |
7.43 |
0.70 |
0.83 |
8 |
A' |
722 |
668 |
44.10 |
13.25 |
0.34 |
0.51 |
9 |
A' |
588 |
544 |
70.22 |
6.29 |
0.57 |
0.73 |
10 |
A" |
3512 |
3249 |
22.58 |
39.62 |
0.75 |
0.86 |
11 |
A" |
2632 |
2435 |
26.09 |
37.60 |
0.75 |
0.86 |
12 |
A" |
1166 |
1079 |
5.16 |
12.91 |
0.75 |
0.86 |
13 |
A" |
1100 |
1018 |
56.08 |
19.26 |
0.75 |
0.86 |
14 |
A" |
678 |
627 |
52.95 |
1.91 |
0.75 |
0.86 |
15 |
A" |
237 |
219 |
36.97 |
2.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11970.7 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 11075.3 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.630 |
|
|
|
2 |
N |
-0.493 |
|
|
|
3 |
H |
-0.142 |
|
|
|
4 |
H |
-0.130 |
|
|
|
5 |
H |
-0.130 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.500 |
-0.302 |
0.000 |
1.530 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.003 |
2.636 |
0.000 |
y |
2.636 |
-20.750 |
0.000 |
z |
0.000 |
0.000 |
-18.924 |
|
Traceless |
| x | y | z |
x |
-0.166 |
2.636 |
0.000 |
y |
2.636 |
-1.287 |
0.000 |
z |
0.000 |
0.000 |
1.452 |
|
Polar |
3z2-r2 | 2.905 |
x2-y2 | 0.747 |
xy | 2.636 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.787 |
0.208 |
0.000 |
y |
0.208 |
2.673 |
0.000 |
z |
0.000 |
0.000 |
2.265 |
<r2> (average value of r
2) Å
2
<r2> |
43.654 |
(<r2>)1/2 |
6.607 |