Vibrational Frequencies calculated at HF/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 |
A' |
3795 |
3448 |
26.83 |
104.98 |
0.13 |
0.22 |
2 |
A' |
2324 |
2112 |
87.95 |
227.34 |
0.04 |
0.08 |
3 |
A' |
2271 |
2063 |
244.85 |
105.11 |
0.45 |
0.62 |
4 |
A' |
1725 |
1568 |
60.11 |
2.32 |
0.69 |
0.81 |
5 |
A' |
1068 |
970 |
290.77 |
14.82 |
0.75 |
0.86 |
6 |
A' |
1011 |
919 |
143.07 |
18.20 |
0.75 |
0.85 |
7 |
A' |
875 |
795 |
69.38 |
7.60 |
0.29 |
0.45 |
8 |
A' |
758 |
688 |
84.81 |
16.63 |
0.65 |
0.79 |
9 |
A' |
368 |
334 |
250.18 |
1.13 |
0.05 |
0.09 |
10 |
A" |
3888 |
3533 |
30.91 |
59.73 |
0.75 |
0.86 |
11 |
A" |
2314 |
2103 |
205.93 |
75.48 |
0.75 |
0.86 |
12 |
A" |
1067 |
969 |
108.77 |
20.42 |
0.75 |
0.86 |
13 |
A" |
985 |
895 |
85.67 |
5.52 |
0.75 |
0.86 |
14 |
A" |
664 |
603 |
28.57 |
3.87 |
0.75 |
0.86 |
15 |
A" |
162 |
148 |
9.66 |
0.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11637.2 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 10573.6 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.744 |
|
|
|
2 |
N |
-0.712 |
|
|
|
3 |
H |
-0.176 |
|
|
|
4 |
H |
-0.163 |
|
|
|
5 |
H |
-0.163 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.695 |
0.975 |
0.000 |
1.197 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.205 |
1.786 |
0.000 |
y |
1.786 |
-20.416 |
0.000 |
z |
0.000 |
0.000 |
-20.706 |
|
Traceless |
| x | y | z |
x |
-3.644 |
1.786 |
0.000 |
y |
1.786 |
2.039 |
0.000 |
z |
0.000 |
0.000 |
1.605 |
|
Polar |
3z2-r2 | 3.209 |
x2-y2 | -3.789 |
xy | 1.786 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.307 |
-0.100 |
0.000 |
y |
-0.100 |
4.500 |
0.000 |
z |
0.000 |
0.000 |
4.509 |
<r2> (average value of r
2) Å
2
<r2> |
43.952 |
(<r2>)1/2 |
6.630 |