Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-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' |
3879 |
3733 |
77.02 |
87.70 |
0.17 |
0.30 |
2 |
A' |
2283 |
2197 |
97.04 |
122.11 |
0.20 |
0.33 |
3 |
A' |
2237 |
2153 |
84.87 |
252.55 |
0.04 |
0.09 |
4 |
A' |
987 |
950 |
167.30 |
3.42 |
0.74 |
0.85 |
5 |
A' |
973 |
936 |
102.14 |
3.70 |
0.74 |
0.85 |
6 |
A' |
927 |
892 |
74.40 |
4.63 |
0.60 |
0.75 |
7 |
A' |
817 |
787 |
124.19 |
11.38 |
0.17 |
0.29 |
8 |
A' |
682 |
657 |
55.42 |
2.89 |
0.63 |
0.77 |
9 |
A" |
2236 |
2152 |
156.88 |
64.13 |
0.75 |
0.86 |
10 |
A" |
956 |
920 |
72.14 |
6.75 |
0.75 |
0.86 |
11 |
A" |
711 |
684 |
58.40 |
4.66 |
0.75 |
0.86 |
12 |
A" |
200 |
192 |
92.88 |
0.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8443.9 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 8125.6 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.031 |
-0.549 |
0.000 |
O2 |
0.031 |
1.152 |
0.000 |
H3 |
1.463 |
-0.932 |
0.000 |
H4 |
-0.653 |
-1.086 |
1.211 |
H5 |
-0.653 |
-1.086 |
-1.211 |
H6 |
-0.833 |
1.577 |
0.000 |
Atom - Atom Distances (Å)
|
Si1 |
O2 |
H3 |
H4 |
H5 |
H6 |
Si1 | | 1.7009 | 1.4825 | 1.4906 | 1.4906 | 2.2946 |
O2 | 1.7009 | | 2.5286 | 2.6345 | 2.6345 | 0.9626 | H3 | 1.4825 | 2.5286 | | 2.4426 | 2.4426 | 3.4008 | H4 | 1.4906 | 2.6345 | 2.4426 | | 2.4221 | 2.9306 | H5 | 1.4906 | 2.6345 | 2.4426 | 2.4221 | | 2.9306 | H6 | 2.2946 | 0.9626 | 3.4008 | 2.9306 | 2.9306 | |
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