Vibrational Frequencies calculated at B1B95/3-21G
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' |
3556 |
3402 |
22.80 |
104.74 |
0.13 |
0.23 |
2 |
A' |
2272 |
2174 |
83.46 |
148.89 |
0.03 |
0.07 |
3 |
A' |
2234 |
2137 |
216.24 |
80.56 |
0.42 |
0.59 |
4 |
A' |
1653 |
1581 |
54.25 |
8.05 |
0.71 |
0.83 |
5 |
A' |
1044 |
999 |
276.35 |
18.81 |
0.71 |
0.83 |
6 |
A' |
923 |
883 |
87.11 |
18.22 |
0.60 |
0.75 |
7 |
A' |
890 |
852 |
51.20 |
13.08 |
0.60 |
0.75 |
8 |
A' |
740 |
708 |
51.79 |
15.68 |
0.68 |
0.81 |
9 |
A' |
490 |
469 |
298.72 |
1.26 |
0.31 |
0.47 |
10 |
A" |
3656 |
3497 |
27.29 |
69.50 |
0.75 |
0.86 |
11 |
A" |
2275 |
2176 |
171.02 |
62.80 |
0.75 |
0.86 |
12 |
A" |
1012 |
968 |
45.33 |
27.76 |
0.75 |
0.86 |
13 |
A" |
942 |
901 |
129.70 |
2.02 |
0.75 |
0.86 |
14 |
A" |
642 |
614 |
10.40 |
2.51 |
0.75 |
0.86 |
15 |
A" |
36 |
34 |
0.38 |
2.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11181.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10697.4 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.500 |
|
|
|
2 |
N |
-0.839 |
|
|
|
3 |
H |
-0.111 |
|
|
|
4 |
H |
-0.088 |
|
|
|
5 |
H |
-0.088 |
|
|
|
6 |
H |
0.313 |
|
|
|
7 |
H |
0.313 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.220 |
1.733 |
0.000 |
1.747 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.659 |
0.731 |
0.000 |
y |
0.731 |
-18.816 |
0.000 |
z |
0.000 |
0.000 |
-20.254 |
|
Traceless |
| x | y | z |
x |
-4.124 |
0.731 |
0.000 |
y |
0.731 |
3.141 |
0.000 |
z |
0.000 |
0.000 |
0.983 |
|
Polar |
3z2-r2 | 1.966 |
x2-y2 | -4.843 |
xy | 0.731 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.296 |
-0.035 |
0.000 |
y |
-0.035 |
4.230 |
0.000 |
z |
0.000 |
0.000 |
3.858 |
<r2> (average value of r
2) Å
2
<r2> |
43.382 |
(<r2>)1/2 |
6.586 |