Vibrational Frequencies calculated at B2PLYP/daug-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' |
3560 |
3560 |
14.02 |
143.63 |
0.07 |
0.12 |
2 |
A' |
2241 |
2241 |
74.49 |
245.05 |
0.05 |
0.09 |
3 |
A' |
2192 |
2192 |
168.05 |
160.52 |
0.21 |
0.34 |
4 |
A' |
1584 |
1584 |
29.81 |
1.50 |
0.57 |
0.73 |
5 |
A' |
980 |
980 |
196.04 |
3.63 |
0.71 |
0.83 |
6 |
A' |
938 |
938 |
97.01 |
5.86 |
0.73 |
0.85 |
7 |
A' |
804 |
804 |
47.89 |
16.30 |
0.13 |
0.23 |
8 |
A' |
700 |
700 |
57.28 |
6.95 |
0.45 |
0.62 |
9 |
A' |
451 |
451 |
158.12 |
0.34 |
0.56 |
0.72 |
10 |
A" |
3658 |
3658 |
19.71 |
54.25 |
0.75 |
0.86 |
11 |
A" |
2248 |
2248 |
136.68 |
64.66 |
0.75 |
0.86 |
12 |
A" |
983 |
983 |
55.86 |
8.57 |
0.75 |
0.86 |
13 |
A" |
941 |
941 |
44.61 |
0.91 |
0.75 |
0.86 |
14 |
A" |
630 |
630 |
31.19 |
1.47 |
0.75 |
0.86 |
15 |
A" |
197 |
197 |
12.59 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11052.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11052.5 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 B2PLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.341 |
|
|
|
2 |
N |
-0.618 |
|
|
|
3 |
H |
0.279 |
|
|
|
4 |
H |
0.398 |
|
|
|
5 |
H |
0.398 |
|
|
|
6 |
H |
-0.058 |
|
|
|
7 |
H |
-0.058 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.887 |
0.688 |
0.000 |
1.122 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.190 |
2.251 |
0.004 |
y |
2.251 |
-21.330 |
0.008 |
z |
0.004 |
0.008 |
-21.039 |
|
Traceless |
| x | y | z |
x |
-3.006 |
2.251 |
0.004 |
y |
2.251 |
1.285 |
0.008 |
z |
0.004 |
0.008 |
1.721 |
|
Polar |
3z2-r2 | 3.442 |
x2-y2 | -2.861 |
xy | 2.251 |
xz | 0.004 |
yz | 0.008 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.735 |
-0.135 |
-0.000 |
y |
-0.135 |
6.333 |
-0.001 |
z |
-0.000 |
-0.001 |
5.611 |
<r2> (average value of r
2) Å
2
<r2> |
44.887 |
(<r2>)1/2 |
6.700 |