Vibrational Frequencies calculated at B97D3/Def2TZVPP
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' |
3507 |
3459 |
13.01 |
126.36 |
0.09 |
0.17 |
2 |
A' |
2177 |
2148 |
79.84 |
211.64 |
0.06 |
0.11 |
3 |
A' |
2118 |
2089 |
183.20 |
142.71 |
0.26 |
0.41 |
4 |
A' |
1564 |
1543 |
30.61 |
2.73 |
0.75 |
0.86 |
5 |
A' |
974 |
961 |
201.30 |
6.37 |
0.74 |
0.85 |
6 |
A' |
911 |
899 |
82.83 |
11.03 |
0.74 |
0.85 |
7 |
A' |
815 |
804 |
34.73 |
11.78 |
0.25 |
0.40 |
8 |
A' |
689 |
680 |
51.21 |
13.35 |
0.52 |
0.69 |
9 |
A' |
426 |
420 |
168.95 |
1.71 |
0.04 |
0.07 |
10 |
A" |
3596 |
3547 |
16.16 |
61.57 |
0.75 |
0.86 |
11 |
A" |
2182 |
2152 |
145.40 |
72.36 |
0.75 |
0.86 |
12 |
A" |
964 |
951 |
51.80 |
13.60 |
0.75 |
0.86 |
13 |
A" |
913 |
901 |
50.26 |
2.73 |
0.75 |
0.86 |
14 |
A" |
623 |
615 |
26.76 |
1.75 |
0.75 |
0.86 |
15 |
A" |
185 |
183 |
12.28 |
0.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10823.2 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10674.9 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 B97D3/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.394 |
|
|
|
2 |
N |
-0.391 |
|
|
|
3 |
H |
-0.101 |
|
|
|
4 |
H |
-0.082 |
|
|
|
5 |
H |
-0.082 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.825 |
1.030 |
0.000 |
1.319 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.751 |
2.121 |
0.000 |
y |
2.121 |
-20.586 |
0.000 |
z |
0.000 |
0.000 |
-20.705 |
|
Traceless |
| x | y | z |
x |
-3.105 |
2.121 |
0.000 |
y |
2.121 |
1.642 |
0.000 |
z |
0.000 |
0.000 |
1.463 |
|
Polar |
3z2-r2 | 2.927 |
x2-y2 | -3.165 |
xy | 2.121 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.163 |
-0.095 |
0.000 |
y |
-0.095 |
5.811 |
0.000 |
z |
0.000 |
0.000 |
5.313 |
<r2> (average value of r
2) Å
2
<r2> |
44.041 |
(<r2>)1/2 |
6.636 |