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 | -346.535559 |
Energy at 298.15K | |
HF Energy | -346.283524 |
Nuclear repulsion energy | 64.545457 |
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' | 3653 | 3374 | 19.53 | |||
2 | A' | 2317 | 2140 | 97.30 | |||
3 | A' | 2270 | 2096 | 232.20 | |||
4 | A' | 1685 | 1556 | 53.66 | |||
5 | A' | 1041 | 962 | 279.50 | |||
6 | A' | 964 | 890 | 135.12 | |||
7 | A' | 860 | 795 | 29.67 | |||
8 | A' | 739 | 683 | 83.03 | |||
9 | A' | 437 | 404 | 264.77 | |||
10 | A" | 3747 | 3461 | 22.06 | |||
11 | A" | 2322 | 2145 | 202.08 | |||
12 | A" | 1030 | 951 | 92.63 | |||
13 | A" | 971 | 897 | 68.42 | |||
14 | A" | 657 | 606 | 34.80 | |||
15 | A" | 187 | 172 | 15.39 |
A | B | C |
---|---|---|
2.28664 | 0.41893 | 0.40486 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.019 | -0.578 | 0.000 |
N2 | -0.019 | 1.156 | 0.000 |
H3 | 1.320 | -1.238 | 0.000 |
H4 | -0.734 | -1.032 | 1.220 |
H5 | -0.734 | -1.032 | -1.220 |
H6 | 0.274 | 1.652 | -0.829 |
H7 | 0.274 | 1.652 | 0.829 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7336 | 1.4932 | 1.4849 | 1.4849 | 2.3968 | 2.3968 | N2 | 1.7336 | 2.7426 | 2.6048 | 2.6048 | 1.0097 | 1.0097 | H3 | 1.4932 | 2.7426 | 2.3978 | 2.3978 | 3.1829 | 3.1829 | H4 | 1.4849 | 2.6048 | 2.3978 | 2.4397 | 3.5237 | 2.8931 | H5 | 1.4849 | 2.6048 | 2.3978 | 2.4397 | 2.8931 | 3.5237 | H6 | 2.3968 | 1.0097 | 3.1829 | 3.5237 | 2.8931 | 1.6584 | H7 | 2.3968 | 1.0097 | 3.1829 | 2.8931 | 3.5237 | 1.6584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 119.425 | Si1 | N2 | H7 | 119.425 | |
N2 | Si1 | H3 | 116.218 | N2 | Si1 | H4 | 107.811 | |
N2 | Si1 | H5 | 107.811 | H3 | Si1 | H4 | 107.252 | |
H3 | Si1 | H5 | 107.252 | H4 | Si1 | H5 | 110.471 | |
H6 | N2 | H7 | 110.426 |