Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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' |
3476 |
3452 |
12.78 |
132.08 |
0.09 |
0.17 |
2 |
A' |
2162 |
2147 |
73.07 |
206.01 |
0.07 |
0.13 |
3 |
A' |
2102 |
2088 |
165.13 |
156.30 |
0.23 |
0.37 |
4 |
A' |
1538 |
1527 |
27.29 |
3.42 |
0.74 |
0.85 |
5 |
A' |
948 |
941 |
180.62 |
6.83 |
0.74 |
0.85 |
6 |
A' |
885 |
879 |
75.59 |
12.10 |
0.73 |
0.85 |
7 |
A' |
814 |
808 |
22.36 |
12.17 |
0.27 |
0.42 |
8 |
A' |
675 |
670 |
54.67 |
14.25 |
0.50 |
0.66 |
9 |
A' |
451 |
448 |
159.45 |
1.66 |
0.17 |
0.29 |
10 |
A" |
3564 |
3539 |
15.72 |
65.16 |
0.75 |
0.86 |
11 |
A" |
2170 |
2155 |
126.06 |
75.53 |
0.75 |
0.86 |
12 |
A" |
939 |
933 |
37.61 |
15.51 |
0.75 |
0.86 |
13 |
A" |
910 |
904 |
49.04 |
1.86 |
0.75 |
0.86 |
14 |
A" |
614 |
610 |
29.60 |
1.85 |
0.75 |
0.86 |
15 |
A" |
195 |
193 |
13.96 |
0.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10720.5 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 10646.5 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.210 |
|
|
|
2 |
N |
-0.313 |
|
|
|
3 |
H |
-0.073 |
|
|
|
4 |
H |
-0.042 |
|
|
|
5 |
H |
-0.042 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.875 |
1.052 |
0.000 |
1.368 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.714 |
2.239 |
0.000 |
y |
2.239 |
-20.738 |
0.000 |
z |
0.000 |
0.000 |
-20.796 |
|
Traceless |
| x | y | z |
x |
-2.947 |
2.239 |
0.000 |
y |
2.239 |
1.517 |
0.000 |
z |
0.000 |
0.000 |
1.430 |
|
Polar |
3z2-r2 | 2.860 |
x2-y2 | -2.976 |
xy | 2.239 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.234 |
-0.076 |
0.000 |
y |
-0.076 |
5.901 |
0.000 |
z |
0.000 |
0.000 |
5.417 |
<r2> (average value of r
2) Å
2
<r2> |
44.348 |
(<r2>)1/2 |
6.659 |