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 | -346.820833 |
Energy at 298.15K | |
HF Energy | -346.348746 |
Nuclear repulsion energy | 64.793925 |
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' | 3598 | 3443 | ||||
2 | A' | 2259 | 2161 | ||||
3 | A' | 2213 | 2118 | ||||
4 | A' | 1608 | 1539 | ||||
5 | A' | 1008 | 965 | ||||
6 | A' | 951 | 910 | ||||
7 | A' | 855 | 818 | ||||
8 | A' | 718 | 687 | ||||
9 | A' | 435 | 417 | ||||
10 | A" | 3684 | 3525 | ||||
11 | A" | 2264 | 2166 | ||||
12 | A" | 1009 | 965 | ||||
13 | A" | 938 | 898 | ||||
14 | A" | 642 | 615 | ||||
15 | A" | 217 | 207 |
A | B | C |
---|---|---|
2.29639 | 0.42216 | 0.40857 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.021 | -0.575 | 0.000 |
N2 | -0.021 | 1.153 | 0.000 |
H3 | 1.313 | -1.232 | 0.000 |
H4 | -0.736 | -1.027 | 1.214 |
H5 | -0.736 | -1.027 | -1.214 |
H6 | 0.304 | 1.633 | -0.823 |
H7 | 0.304 | 1.633 | 0.823 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7283 | 1.4870 | 1.4794 | 1.4794 | 2.3783 | 2.3783 | N2 | 1.7283 | 2.7327 | 2.5958 | 2.5958 | 1.0063 | 1.0063 | H3 | 1.4870 | 2.7327 | 2.3902 | 2.3902 | 3.1462 | 3.1462 | H4 | 1.4794 | 2.5958 | 2.3902 | 2.4276 | 3.5077 | 2.8825 | H5 | 1.4794 | 2.5958 | 2.3902 | 2.4276 | 2.8825 | 3.5077 | H6 | 2.3783 | 1.0063 | 3.1462 | 3.5077 | 2.8825 | 1.6456 | H7 | 2.3783 | 1.0063 | 3.1462 | 2.8825 | 3.5077 | 1.6456 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.447 | Si1 | N2 | H7 | 118.447 | |
N2 | Si1 | H3 | 116.206 | N2 | Si1 | H4 | 107.797 | |
N2 | Si1 | H5 | 107.797 | H3 | Si1 | H4 | 107.366 | |
H3 | Si1 | H5 | 107.366 | H4 | Si1 | H5 | 110.266 | |
H6 | N2 | H7 | 109.703 |