Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
2255 |
2165 |
0.00 |
544.46 |
0.00 |
0.00 |
2 |
A' |
2243 |
2154 |
0.00 |
97.16 |
0.50 |
0.67 |
3 |
A' |
1042 |
1001 |
0.00 |
15.81 |
0.75 |
0.86 |
4 |
A' |
970 |
932 |
0.00 |
15.29 |
0.75 |
0.86 |
5 |
A' |
660 |
634 |
0.00 |
1.23 |
0.04 |
0.07 |
6 |
A' |
481 |
462 |
0.00 |
15.17 |
0.08 |
0.15 |
7 |
A" |
2243 |
2154 |
517.67 |
0.00 |
0.75 |
0.86 |
8 |
A" |
953 |
915 |
208.08 |
0.00 |
0.75 |
0.86 |
9 |
A" |
741 |
712 |
116.09 |
0.00 |
0.75 |
0.86 |
10 |
A" |
180 |
173 |
1.11 |
0.00 |
0.75 |
0.86 |
11 |
A" |
75 |
72 |
0.02 |
0.00 |
0.75 |
0.86 |
12 |
E' |
2255 |
2166 |
288.30 |
60.42 |
0.75 |
0.86 |
12 |
E' |
2255 |
2166 |
288.33 |
60.42 |
0.75 |
0.86 |
13 |
E' |
2237 |
2148 |
97.61 |
4.90 |
0.75 |
0.86 |
13 |
E' |
2237 |
2148 |
97.61 |
4.90 |
0.75 |
0.86 |
14 |
E' |
1007 |
967 |
43.00 |
5.47 |
0.75 |
0.86 |
14 |
E' |
1007 |
967 |
43.00 |
5.47 |
0.75 |
0.86 |
15 |
E' |
980 |
941 |
306.74 |
4.35 |
0.75 |
0.86 |
15 |
E' |
980 |
941 |
306.74 |
4.35 |
0.75 |
0.86 |
16 |
E' |
955 |
917 |
582.68 |
27.20 |
0.75 |
0.86 |
16 |
E' |
955 |
917 |
582.74 |
27.20 |
0.75 |
0.86 |
17 |
E' |
691 |
664 |
3.17 |
13.75 |
0.75 |
0.86 |
17 |
E' |
691 |
664 |
3.17 |
13.75 |
0.75 |
0.86 |
18 |
E' |
180 |
173 |
0.47 |
0.14 |
0.75 |
0.86 |
18 |
E' |
180 |
173 |
0.47 |
0.14 |
0.75 |
0.86 |
19 |
E" |
2239 |
2150 |
0.00 |
101.86 |
0.75 |
0.86 |
19 |
E" |
2239 |
2150 |
0.00 |
101.87 |
0.75 |
0.86 |
20 |
E" |
948 |
910 |
0.00 |
25.18 |
0.75 |
0.86 |
20 |
E" |
948 |
910 |
0.00 |
25.18 |
0.75 |
0.86 |
21 |
E" |
691 |
664 |
0.00 |
13.84 |
0.75 |
0.86 |
21 |
E" |
691 |
664 |
0.00 |
13.84 |
0.75 |
0.86 |
22 |
E" |
73 |
71 |
0.00 |
0.68 |
0.75 |
0.86 |
22 |
E" |
73 |
71 |
0.00 |
0.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18177.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 17455.8 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.816 |
|
|
|
2 |
Si |
0.507 |
|
|
|
3 |
Si |
0.507 |
|
|
|
4 |
Si |
0.507 |
|
|
|
5 |
H |
-0.084 |
|
|
|
6 |
H |
-0.084 |
|
|
|
7 |
H |
-0.084 |
|
|
|
8 |
H |
-0.076 |
|
|
|
9 |
H |
-0.076 |
|
|
|
10 |
H |
-0.076 |
|
|
|
11 |
H |
-0.076 |
|
|
|
12 |
H |
-0.076 |
|
|
|
13 |
H |
-0.076 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
225.144 |
(<r2>)1/2 |
15.005 |