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 | -346.743401 |
Energy at 298.15K | |
HF Energy | -346.348437 |
Nuclear repulsion energy | 64.584631 |
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' | 3566 | 3457 | ||||
2 | A' | 2259 | 2189 | ||||
3 | A' | 2210 | 2142 | ||||
4 | A' | 1593 | 1544 | ||||
5 | A' | 1006 | 975 | ||||
6 | A' | 948 | 919 | ||||
7 | A' | 844 | 818 | ||||
8 | A' | 714 | 692 | ||||
9 | A' | 452 | 438 | ||||
10 | A" | 3661 | 3548 | ||||
11 | A" | 2263 | 2194 | ||||
12 | A" | 1003 | 973 | ||||
13 | A" | 936 | 907 | ||||
14 | A" | 638 | 618 | ||||
15 | A" | 203 | 196 |
A | B | C |
---|---|---|
2.27985 | 0.41921 | 0.40594 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.023 | -0.577 | 0.000 |
N2 | -0.023 | 1.159 | 0.000 |
H3 | 1.313 | -1.236 | 0.000 |
H4 | -0.738 | -1.026 | 1.218 |
H5 | -0.738 | -1.026 | -1.218 |
H6 | 0.324 | 1.630 | -0.823 |
H7 | 0.324 | 1.630 | 0.823 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7362 | 1.4899 | 1.4820 | 1.4820 | 2.3807 | 2.3807 | N2 | 1.7362 | 2.7424 | 2.6020 | 2.6020 | 1.0096 | 1.0096 | H3 | 1.4899 | 2.7424 | 2.3951 | 2.3951 | 3.1412 | 3.1412 | H4 | 1.4820 | 2.6020 | 2.3951 | 2.4355 | 3.5139 | 2.8876 | H5 | 1.4820 | 2.6020 | 2.3951 | 2.4355 | 2.8876 | 3.5139 | H6 | 2.3807 | 1.0096 | 3.1412 | 3.5139 | 2.8876 | 1.6463 | H7 | 2.3807 | 1.0096 | 3.1412 | 2.8876 | 3.5139 | 1.6463 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 117.784 | Si1 | N2 | H7 | 117.784 | |
N2 | Si1 | H3 | 116.227 | N2 | Si1 | H4 | 107.643 | |
N2 | Si1 | H5 | 107.643 | H3 | Si1 | H4 | 107.398 | |
H3 | Si1 | H5 | 107.398 | H4 | Si1 | H5 | 110.510 | |
H6 | N2 | H7 | 109.233 |