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 | -346.837625 |
Energy at 298.15K | |
HF Energy | -346.351000 |
Nuclear repulsion energy | 64.755600 |
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' | 3612 | 3481 | ||||
2 | A' | 2251 | 2169 | ||||
3 | A' | 2202 | 2122 | ||||
4 | A' | 1605 | 1547 | ||||
5 | A' | 995 | 959 | ||||
6 | A' | 948 | 914 | ||||
7 | A' | 848 | 818 | ||||
8 | A' | 703 | 677 | ||||
9 | A' | 379 | 365 | ||||
10 | A" | 3685 | 3552 | ||||
11 | A" | 2252 | 2171 | ||||
12 | A" | 1005 | 969 | ||||
13 | A" | 923 | 890 | ||||
14 | A" | 630 | 607 | ||||
15 | A" | 168 | 162 |
A | B | C |
---|---|---|
2.29994 | 0.42148 | 0.40752 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.018 | -0.577 | 0.000 |
N2 | -0.018 | 1.151 | 0.000 |
H3 | 1.322 | -1.222 | 0.000 |
H4 | -0.734 | -1.029 | 1.215 |
H5 | -0.734 | -1.029 | -1.215 |
H6 | 0.262 | 1.650 | -0.826 |
H7 | 0.262 | 1.650 | 0.826 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7282 | 1.4877 | 1.4804 | 1.4804 | 2.3921 | 2.3921 | N2 | 1.7282 | 2.7257 | 2.5961 | 2.5961 | 1.0052 | 1.0052 | H3 | 1.4877 | 2.7257 | 2.3959 | 2.3959 | 3.1713 | 3.1713 | H4 | 1.4804 | 2.5961 | 2.3959 | 2.4295 | 3.5122 | 2.8846 | H5 | 1.4804 | 2.5961 | 2.3959 | 2.4295 | 2.8846 | 3.5122 | H6 | 2.3921 | 1.0052 | 3.1713 | 3.5122 | 2.8846 | 1.6524 | H7 | 2.3921 | 1.0052 | 3.1713 | 2.8846 | 3.5122 | 1.6524 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 119.775 | Si1 | N2 | H7 | 119.775 | |
N2 | Si1 | H3 | 115.696 | N2 | Si1 | H4 | 107.772 | |
N2 | Si1 | H5 | 107.772 | H3 | Si1 | H4 | 107.647 | |
H3 | Si1 | H5 | 107.647 | H4 | Si1 | H5 | 110.276 | |
H6 | N2 | H7 | 110.556 |