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.
Geometric Data calculated at B3LYP/6-31G*
Point Group is C3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.000 |
Si2 |
0.000 |
1.754 |
0.000 |
Si3 |
-1.519 |
-0.877 |
0.000 |
Si4 |
1.519 |
-0.877 |
0.000 |
H5 |
-1.418 |
2.204 |
0.000 |
H6 |
-1.200 |
-2.330 |
0.000 |
H7 |
2.617 |
0.126 |
0.000 |
H8 |
0.680 |
2.308 |
1.202 |
H9 |
0.680 |
2.308 |
-1.202 |
H10 |
-2.339 |
-0.565 |
1.202 |
H11 |
-2.339 |
-0.565 |
-1.202 |
H12 |
1.659 |
-1.743 |
1.202 |
H13 |
1.659 |
-1.743 |
-1.202 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 | | 1.7535 | 1.7535 | 1.7535 | 2.6204 | 2.6204 | 2.6204 | 2.6897 | 2.6897 | 2.6897 | 2.6897 | 2.6897 | 2.6897 |
Si2 | 1.7535 | | 3.0372 | 3.0372 | 1.4875 | 4.2558 | 3.0822 | 1.4882 | 1.4882 | 3.5059 | 3.5059 | 4.0525 | 4.0525 | Si3 | 1.7535 | 3.0372 | | 3.0372 | 3.0822 | 1.4875 | 4.2558 | 4.0525 | 4.0525 | 1.4882 | 1.4882 | 3.5059 | 3.5059 | Si4 | 1.7535 | 3.0372 | 3.0372 | | 4.2558 | 3.0822 | 1.4875 | 3.5059 | 3.5059 | 4.0525 | 4.0525 | 1.4882 | 1.4882 | H5 | 2.6204 | 1.4875 | 3.0822 | 4.2558 | | 4.5387 | 4.5387 | 2.4200 | 2.4200 | 3.1560 | 3.1560 | 5.1466 | 5.1466 | H6 | 2.6204 | 4.2558 | 1.4875 | 3.0822 | 4.5387 | | 4.5387 | 5.1466 | 5.1466 | 2.4200 | 2.4200 | 3.1560 | 3.1560 | H7 | 2.6204 | 3.0822 | 4.2558 | 1.4875 | 4.5387 | 4.5387 | | 3.1560 | 3.1560 | 5.1466 | 5.1466 | 2.4200 | 2.4200 | H8 | 2.6897 | 1.4882 | 4.0525 | 3.5059 | 2.4200 | 5.1466 | 3.1560 | | 2.4039 | 4.1677 | 4.8113 | 4.1677 | 4.8113 | H9 | 2.6897 | 1.4882 | 4.0525 | 3.5059 | 2.4200 | 5.1466 | 3.1560 | 2.4039 | | 4.8113 | 4.1677 | 4.8113 | 4.1677 | H10 | 2.6897 | 3.5059 | 1.4882 | 4.0525 | 3.1560 | 2.4200 | 5.1466 | 4.1677 | 4.8113 | | 2.4039 | 4.1677 | 4.8113 | H11 | 2.6897 | 3.5059 | 1.4882 | 4.0525 | 3.1560 | 2.4200 | 5.1466 | 4.8113 | 4.1677 | 2.4039 | | 4.8113 | 4.1677 | H12 | 2.6897 | 4.0525 | 3.5059 | 1.4882 | 5.1466 | 3.1560 | 2.4200 | 4.1677 | 4.8113 | 4.1677 | 4.8113 | | 2.4039 | H13 | 2.6897 | 4.0525 | 3.5059 | 1.4882 | 5.1466 | 3.1560 | 2.4200 | 4.8113 | 4.1677 | 4.8113 | 4.1677 | 2.4039 | |
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