Vibrational Frequencies calculated at B1B95/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' |
3620 |
3464 |
22.34 |
119.07 |
0.12 |
0.21 |
2 |
A' |
2238 |
2142 |
81.35 |
210.67 |
0.06 |
0.12 |
3 |
A' |
2186 |
2092 |
192.99 |
146.30 |
0.29 |
0.44 |
4 |
A' |
1594 |
1526 |
47.59 |
2.94 |
0.73 |
0.84 |
5 |
A' |
979 |
937 |
223.48 |
15.78 |
0.75 |
0.86 |
6 |
A' |
919 |
879 |
101.40 |
19.14 |
0.72 |
0.84 |
7 |
A' |
842 |
806 |
40.63 |
10.90 |
0.34 |
0.51 |
8 |
A' |
695 |
665 |
61.06 |
20.16 |
0.60 |
0.75 |
9 |
A' |
383 |
367 |
219.22 |
1.49 |
0.02 |
0.05 |
10 |
A" |
3716 |
3556 |
26.72 |
62.44 |
0.75 |
0.86 |
11 |
A" |
2245 |
2148 |
150.16 |
81.68 |
0.75 |
0.86 |
12 |
A" |
979 |
937 |
56.35 |
24.14 |
0.75 |
0.86 |
13 |
A" |
924 |
885 |
75.01 |
4.47 |
0.75 |
0.86 |
14 |
A" |
625 |
598 |
26.33 |
3.69 |
0.75 |
0.86 |
15 |
A" |
166 |
159 |
11.95 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11055.6 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10579.1 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.484 |
|
|
|
2 |
N |
-0.648 |
|
|
|
3 |
H |
-0.113 |
|
|
|
4 |
H |
-0.096 |
|
|
|
5 |
H |
-0.096 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.804 |
0.994 |
0.000 |
1.279 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.866 |
2.032 |
0.000 |
y |
2.032 |
-20.211 |
0.000 |
z |
0.000 |
0.000 |
-20.450 |
|
Traceless |
| x | y | z |
x |
-3.536 |
2.032 |
0.000 |
y |
2.032 |
1.947 |
0.000 |
z |
0.000 |
0.000 |
1.589 |
|
Polar |
3z2-r2 | 3.177 |
x2-y2 | -3.656 |
xy | 2.032 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.666 |
-0.130 |
0.000 |
y |
-0.130 |
5.106 |
0.000 |
z |
0.000 |
0.000 |
4.859 |
<r2> (average value of r
2) Å
2
<r2> |
43.924 |
(<r2>)1/2 |
6.627 |