Vibrational Frequencies calculated at B3PW91/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' |
3597 |
3469 |
20.16 |
118.89 |
0.11 |
0.21 |
2 |
A' |
2219 |
2140 |
80.70 |
208.88 |
0.07 |
0.12 |
3 |
A' |
2165 |
2088 |
188.99 |
150.29 |
0.28 |
0.43 |
4 |
A' |
1590 |
1533 |
45.79 |
2.96 |
0.73 |
0.84 |
5 |
A' |
978 |
943 |
219.40 |
15.99 |
0.75 |
0.86 |
6 |
A' |
917 |
885 |
96.58 |
19.40 |
0.73 |
0.84 |
7 |
A' |
833 |
803 |
41.16 |
10.69 |
0.34 |
0.50 |
8 |
A' |
694 |
670 |
59.22 |
20.75 |
0.59 |
0.74 |
9 |
A' |
387 |
373 |
219.13 |
1.59 |
0.02 |
0.04 |
10 |
A" |
3692 |
3560 |
25.08 |
62.00 |
0.75 |
0.86 |
11 |
A" |
2226 |
2147 |
146.70 |
82.13 |
0.75 |
0.86 |
12 |
A" |
976 |
941 |
57.88 |
23.97 |
0.75 |
0.86 |
13 |
A" |
926 |
893 |
69.85 |
4.84 |
0.75 |
0.86 |
14 |
A" |
625 |
603 |
26.40 |
3.78 |
0.75 |
0.86 |
15 |
A" |
168 |
162 |
12.79 |
0.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10996.5 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 10603.9 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.474 |
|
|
|
2 |
N |
-0.651 |
|
|
|
3 |
H |
-0.109 |
|
|
|
4 |
H |
-0.093 |
|
|
|
5 |
H |
-0.093 |
|
|
|
6 |
H |
0.236 |
|
|
|
7 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.824 |
0.972 |
0.000 |
1.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.865 |
2.080 |
0.000 |
y |
2.080 |
-20.251 |
0.000 |
z |
0.000 |
0.000 |
-20.432 |
|
Traceless |
| x | y | z |
x |
-3.523 |
2.080 |
0.000 |
y |
2.080 |
1.897 |
0.000 |
z |
0.000 |
0.000 |
1.626 |
|
Polar |
3z2-r2 | 3.253 |
x2-y2 | -3.614 |
xy | 2.080 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.707 |
-0.134 |
0.000 |
y |
-0.134 |
5.143 |
0.000 |
z |
0.000 |
0.000 |
4.890 |
<r2> (average value of r
2) Å
2
<r2> |
44.127 |
(<r2>)1/2 |
6.643 |