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 | -344.627718 |
Energy at 298.15K | |
HF Energy | -344.449694 |
Nuclear repulsion energy | 63.736115 |
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' | 3588 | 3377 | 14.28 | |||
2 | A' | 2183 | 2055 | 79.06 | |||
3 | A' | 2148 | 2022 | 218.33 | |||
4 | A' | 1717 | 1616 | 36.32 | |||
5 | A' | 1046 | 985 | 320.69 | |||
6 | A' | 916 | 862 | 141.09 | |||
7 | A' | 875 | 823 | 34.39 | |||
8 | A' | 744 | 701 | 63.90 | |||
9 | A' | 455 | 428 | 346.65 | |||
10 | A" | 3688 | 3472 | 15.76 | |||
11 | A" | 2178 | 2051 | 171.94 | |||
12 | A" | 1016 | 956 | 46.13 | |||
13 | A" | 976 | 919 | 143.13 | |||
14 | A" | 662 | 624 | 28.40 | |||
15 | A" | 67i | 63i | 0.16 |
A | B | C |
---|---|---|
2.28353 | 0.40600 | 0.39150 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.000 | -0.587 | 0.000 |
N2 | -0.000 | 1.168 | 0.000 |
H3 | 1.350 | -1.258 | 0.000 |
H4 | -0.732 | -1.067 | 1.223 |
H5 | -0.732 | -1.067 | -1.223 |
H6 | 0.060 | 1.718 | -0.846 |
H7 | 0.060 | 1.718 | 0.846 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7554 | 1.5077 | 1.5038 | 1.5038 | 2.4568 | 2.4568 | N2 | 1.7554 | 2.7769 | 2.6511 | 2.6511 | 1.0114 | 1.0114 | H3 | 1.5077 | 2.7769 | 2.4218 | 2.4218 | 3.3529 | 3.3529 | H4 | 1.5038 | 2.6511 | 2.4218 | 2.4464 | 3.5594 | 2.9203 | H5 | 1.5038 | 2.6511 | 2.4218 | 2.4464 | 2.9203 | 3.5594 | H6 | 2.4568 | 1.0114 | 3.3529 | 3.5594 | 2.9203 | 1.6929 | H7 | 2.4568 | 1.0114 | 3.3529 | 2.9203 | 3.5594 | 1.6929 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 122.958 | Si1 | N2 | H7 | 122.958 | |
N2 | Si1 | H3 | 116.433 | N2 | Si1 | H4 | 108.617 | |
N2 | Si1 | H5 | 108.617 | H3 | Si1 | H4 | 107.057 | |
H3 | Si1 | H5 | 107.057 | H4 | Si1 | H5 | 108.859 | |
H6 | N2 | H7 | 113.643 |