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 | -346.753517 |
Energy at 298.15K | |
HF Energy | -346.350589 |
Nuclear repulsion energy | 64.507604 |
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' | 3565 | 3457 | ||||
2 | A' | 2245 | 2178 | ||||
3 | A' | 2199 | 2133 | ||||
4 | A' | 1597 | 1549 | ||||
5 | A' | 990 | 960 | ||||
6 | A' | 938 | 910 | ||||
7 | A' | 835 | 810 | ||||
8 | A' | 704 | 683 | ||||
9 | A' | 430 | 417 | ||||
10 | A" | 3656 | 3546 | ||||
11 | A" | 2250 | 2183 | ||||
12 | A" | 990 | 960 | ||||
13 | A" | 928 | 900 | ||||
14 | A" | 629 | 610 | ||||
15 | A" | 181 | 176 |
A | B | C |
---|---|---|
2.27798 | 0.41811 | 0.40455 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.022 | -0.579 | 0.000 |
N2 | -0.022 | 1.159 | 0.000 |
H3 | 1.321 | -1.227 | 0.000 |
H4 | -0.735 | -1.029 | 1.220 |
H5 | -0.735 | -1.029 | -1.220 |
H6 | 0.301 | 1.642 | -0.826 |
H7 | 0.301 | 1.642 | 0.826 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7379 | 1.4910 | 1.4834 | 1.4834 | 2.3917 | 2.3917 | N2 | 1.7379 | 2.7377 | 2.6043 | 2.6043 | 1.0098 | 1.0098 | H3 | 1.4910 | 2.7377 | 2.3996 | 2.3996 | 3.1549 | 3.1549 | H4 | 1.4834 | 2.6043 | 2.3996 | 2.4406 | 3.5203 | 2.8918 | H5 | 1.4834 | 2.6043 | 2.3996 | 2.4406 | 2.8918 | 3.5203 | H6 | 2.3917 | 1.0098 | 3.1549 | 3.5203 | 2.8918 | 1.6512 | H7 | 2.3917 | 1.0098 | 3.1549 | 2.8918 | 3.5203 | 1.6512 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.599 | Si1 | N2 | H7 | 118.599 | |
N2 | Si1 | H3 | 115.750 | N2 | Si1 | H4 | 107.633 | |
N2 | Si1 | H5 | 107.633 | H3 | Si1 | H4 | 107.562 | |
H3 | Si1 | H5 | 107.562 | H4 | Si1 | H5 | 110.705 | |
H6 | N2 | H7 | 109.695 |