Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2218 |
2145 |
152.35 |
|
|
|
2 |
A1 |
2209 |
2136 |
8.25 |
|
|
|
3 |
A1 |
2187 |
2115 |
65.97 |
|
|
|
4 |
A1 |
955 |
924 |
72.64 |
|
|
|
5 |
A1 |
931 |
900 |
1.05 |
|
|
|
6 |
A1 |
893 |
863 |
180.15 |
|
|
|
7 |
A1 |
565 |
546 |
6.02 |
|
|
|
8 |
A1 |
376 |
363 |
0.51 |
|
|
|
9 |
A1 |
99 |
96 |
1.30 |
|
|
|
10 |
A2 |
2216 |
2143 |
0.00 |
|
|
|
11 |
A2 |
947 |
916 |
0.00 |
|
|
|
12 |
A2 |
709 |
685 |
0.00 |
|
|
|
13 |
A2 |
421 |
407 |
0.00 |
|
|
|
14 |
A2 |
83 |
80 |
0.00 |
|
|
|
15 |
B1 |
2222 |
2148 |
236.98 |
|
|
|
16 |
B1 |
2196 |
2123 |
26.43 |
|
|
|
17 |
B1 |
951 |
920 |
72.51 |
|
|
|
18 |
B1 |
594 |
575 |
9.09 |
|
|
|
19 |
B1 |
318 |
307 |
18.69 |
|
|
|
20 |
B1 |
99 |
96 |
0.04 |
|
|
|
21 |
B2 |
2217 |
2143 |
62.04 |
|
|
|
22 |
B2 |
2205 |
2131 |
111.36 |
|
|
|
23 |
B2 |
948 |
917 |
34.08 |
|
|
|
24 |
B2 |
880 |
851 |
319.53 |
|
|
|
25 |
B2 |
721 |
697 |
302.62 |
|
|
|
26 |
B2 |
456 |
441 |
9.52 |
|
|
|
27 |
B2 |
435 |
420 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14525.9 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 14042.1 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.
Geometric Data calculated at B3LYPultrafine/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.892 |
Si2 |
0.000 |
1.958 |
-0.420 |
Si3 |
0.000 |
-1.958 |
-0.420 |
H4 |
1.201 |
0.000 |
1.772 |
H5 |
-1.201 |
0.000 |
1.772 |
H6 |
0.000 |
3.170 |
0.440 |
H7 |
0.000 |
-3.170 |
0.440 |
H8 |
1.205 |
1.995 |
-1.288 |
H9 |
-1.205 |
1.995 |
-1.288 |
H10 |
-1.205 |
-1.995 |
-1.288 |
H11 |
1.205 |
-1.995 |
-1.288 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 | | 2.3566 | 2.3566 | 1.4890 | 1.4890 | 3.2015 | 3.2015 | 3.1909 | 3.1909 | 3.1909 | 3.1909 |
Si2 | 2.3566 | | 3.9158 | 3.1747 | 3.1747 | 1.4858 | 5.1991 | 1.4858 | 1.4858 | 4.2224 | 4.2224 | Si3 | 2.3566 | 3.9158 | | 3.1747 | 3.1747 | 5.1991 | 1.4858 | 4.2224 | 4.2224 | 1.4858 | 1.4858 | H4 | 1.4890 | 3.1747 | 3.1747 | | 2.4026 | 3.6416 | 3.6416 | 3.6522 | 4.3738 | 4.3738 | 3.6522 | H5 | 1.4890 | 3.1747 | 3.1747 | 2.4026 | | 3.6416 | 3.6416 | 4.3738 | 3.6522 | 3.6522 | 4.3738 | H6 | 3.2015 | 1.4858 | 5.1991 | 3.6416 | 3.6416 | | 6.3391 | 2.4124 | 2.4124 | 5.5774 | 5.5774 | H7 | 3.2015 | 5.1991 | 1.4858 | 3.6416 | 3.6416 | 6.3391 | | 5.5774 | 5.5774 | 2.4124 | 2.4124 | H8 | 3.1909 | 1.4858 | 4.2224 | 3.6522 | 4.3738 | 2.4124 | 5.5774 | | 2.4106 | 4.6610 | 3.9892 | H9 | 3.1909 | 1.4858 | 4.2224 | 4.3738 | 3.6522 | 2.4124 | 5.5774 | 2.4106 | | 3.9892 | 4.6610 | H10 | 3.1909 | 4.2224 | 1.4858 | 4.3738 | 3.6522 | 5.5774 | 2.4124 | 4.6610 | 3.9892 | | 2.4106 | H11 | 3.1909 | 4.2224 | 1.4858 | 3.6522 | 4.3738 | 5.5774 | 2.4124 | 3.9892 | 4.6610 | 2.4106 | |
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