Vibrational Frequencies calculated at HF/cc-pVDZ
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' |
3758 |
3412 |
18.99 |
106.92 |
0.12 |
0.21 |
2 |
A' |
2315 |
2102 |
85.21 |
204.92 |
0.04 |
0.09 |
3 |
A' |
2261 |
2053 |
229.18 |
106.76 |
0.39 |
0.56 |
4 |
A' |
1700 |
1543 |
36.47 |
3.90 |
0.75 |
0.85 |
5 |
A' |
1064 |
966 |
276.88 |
14.20 |
0.75 |
0.86 |
6 |
A' |
1004 |
911 |
127.15 |
18.91 |
0.75 |
0.86 |
7 |
A' |
852 |
773 |
46.86 |
8.70 |
0.33 |
0.49 |
8 |
A' |
767 |
696 |
118.08 |
14.72 |
0.56 |
0.72 |
9 |
A' |
497 |
451 |
189.71 |
3.17 |
0.43 |
0.60 |
10 |
A" |
3846 |
3492 |
25.03 |
72.16 |
0.75 |
0.86 |
11 |
A" |
2308 |
2096 |
193.74 |
74.36 |
0.75 |
0.86 |
12 |
A" |
1052 |
955 |
100.33 |
19.48 |
0.75 |
0.86 |
13 |
A" |
995 |
903 |
58.03 |
5.75 |
0.75 |
0.86 |
14 |
A" |
669 |
607 |
42.12 |
3.31 |
0.75 |
0.86 |
15 |
A" |
207 |
188 |
18.58 |
1.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11646.1 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 10574.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.634 |
|
|
|
2 |
N |
-0.432 |
|
|
|
3 |
H |
-0.161 |
|
|
|
4 |
H |
-0.135 |
|
|
|
5 |
H |
-0.135 |
|
|
|
6 |
H |
0.115 |
|
|
|
7 |
H |
0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.979 |
0.886 |
0.000 |
1.321 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.652 |
2.341 |
0.000 |
y |
2.341 |
-20.914 |
0.000 |
z |
0.000 |
0.000 |
-20.852 |
|
Traceless |
| x | y | z |
x |
-2.769 |
2.341 |
0.000 |
y |
2.341 |
1.337 |
0.000 |
z |
0.000 |
0.000 |
1.431 |
|
Polar |
3z2-r2 | 2.862 |
x2-y2 | -2.737 |
xy | 2.341 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.093 |
0.003 |
0.000 |
y |
0.003 |
4.534 |
0.000 |
z |
0.000 |
0.000 |
4.445 |
<r2> (average value of r
2) Å
2
<r2> |
44.141 |
(<r2>)1/2 |
6.644 |