Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -346.629037 |
Energy at 298.15K | |
HF Energy | -346.304771 |
Nuclear repulsion energy | 63.847108 |
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' | 3528 | 3411 | ||||
2 | A' | 2255 | 2181 | ||||
3 | A' | 2207 | 2134 | ||||
4 | A' | 1584 | 1531 | ||||
5 | A' | 1006 | 973 | ||||
6 | A' | 937 | 906 | ||||
7 | A' | 813 | 786 | ||||
8 | A' | 725 | 701 | ||||
9 | A' | 548 | 529 | ||||
10 | A" | 3621 | 3501 | ||||
11 | A" | 2262 | 2187 | ||||
12 | A" | 992 | 959 | ||||
13 | A" | 963 | 932 | ||||
14 | A" | 640 | 619 | ||||
15 | A" | 223 | 216 |
A | B | C |
---|---|---|
2.22418 | 0.40834 | 0.39711 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.029 | -0.583 | 0.000 |
N2 | -0.029 | 1.183 | 0.000 |
H3 | 1.308 | -1.258 | 0.000 |
H4 | -0.757 | -1.029 | 1.221 |
H5 | -0.757 | -1.029 | -1.221 |
H6 | 0.412 | 1.601 | -0.823 |
H7 | 0.412 | 1.601 | 0.823 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7670 | 1.4985 | 1.4897 | 1.4897 | 2.3755 | 2.3755 | N2 | 1.7670 | 2.7843 | 2.6300 | 2.6300 | 1.0231 | 1.0231 | H3 | 1.4985 | 2.7843 | 2.4101 | 2.4101 | 3.1073 | 3.1073 | H4 | 1.4897 | 2.6300 | 2.4101 | 2.4429 | 3.5303 | 2.9053 | H5 | 1.4897 | 2.6300 | 2.4101 | 2.4429 | 2.9053 | 3.5303 | H6 | 2.3755 | 1.0231 | 3.1073 | 3.5303 | 2.9053 | 1.6466 | H7 | 2.3755 | 1.0231 | 3.1073 | 2.9053 | 3.5303 | 1.6466 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 114.065 | Si1 | N2 | H7 | 114.065 | |
N2 | Si1 | H3 | 116.765 | N2 | Si1 | H4 | 107.413 | |
N2 | Si1 | H5 | 107.413 | H3 | Si1 | H4 | 107.516 | |
H3 | Si1 | H5 | 107.516 | H4 | Si1 | H5 | 110.155 | |
H6 | N2 | H7 | 107.166 |