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 | -346.602132 |
Energy at 298.15K | |
HF Energy | -346.296112 |
Nuclear repulsion energy | 64.660194 |
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' | 3676 | 3446 | 16.61 | |||
2 | A' | 2312 | 2168 | 94.14 | |||
3 | A' | 2268 | 2126 | 217.38 | |||
4 | A' | 1653 | 1550 | 44.10 | |||
5 | A' | 1047 | 982 | 285.04 | |||
6 | A' | 969 | 908 | 137.72 | |||
7 | A' | 854 | 801 | 30.64 | |||
8 | A' | 738 | 692 | 76.34 | |||
9 | A' | 429 | 402 | 242.72 | |||
10 | A" | 3777 | 3541 | 17.90 | |||
11 | A" | 2319 | 2174 | 189.13 | |||
12 | A" | 1036 | 972 | 89.14 | |||
13 | A" | 961 | 901 | 69.83 | |||
14 | A" | 654 | 613 | 34.44 | |||
15 | A" | 187 | 175 | 13.20 |
A | B | C |
---|---|---|
2.31042 | 0.41926 | 0.40525 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.019 | -0.579 | 0.000 |
N2 | -0.019 | 1.156 | 0.000 |
H3 | 1.311 | -1.236 | 0.000 |
H4 | -0.730 | -1.027 | 1.213 |
H5 | -0.730 | -1.027 | -1.213 |
H6 | 0.276 | 1.649 | -0.827 |
H7 | 0.276 | 1.649 | 0.827 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7348 | 1.4835 | 1.4756 | 1.4756 | 2.3947 | 2.3947 | N2 | 1.7348 | 2.7371 | 2.5970 | 2.5970 | 1.0072 | 1.0072 | H3 | 1.4835 | 2.7371 | 2.3830 | 2.3830 | 3.1748 | 3.1748 | H4 | 1.4756 | 2.5970 | 2.3830 | 2.4253 | 3.5126 | 2.8855 | H5 | 1.4756 | 2.5970 | 2.3830 | 2.4253 | 2.8855 | 3.5126 | H6 | 2.3947 | 1.0072 | 3.1748 | 3.5126 | 2.8855 | 1.6544 | H7 | 2.3947 | 1.0072 | 3.1748 | 2.8855 | 3.5126 | 1.6544 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 119.301 | Si1 | N2 | H7 | 119.301 | |
N2 | Si1 | H3 | 116.311 | N2 | Si1 | H4 | 107.709 | |
N2 | Si1 | H5 | 107.709 | H3 | Si1 | H4 | 107.283 | |
H3 | Si1 | H5 | 107.283 | H4 | Si1 | H5 | 110.525 | |
H6 | N2 | H7 | 110.417 |