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 | -346.401497 |
Energy at 298.15K | |
HF Energy | -346.211819 |
Nuclear repulsion energy | 63.250289 |
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' | 3666 | 3666 | 11.94 | |||
2 | A' | 2149 | 2149 | 106.34 | |||
3 | A' | 2119 | 2119 | 232.49 | |||
4 | A' | 1709 | 1709 | 42.68 | |||
5 | A' | 989 | 989 | 277.39 | |||
6 | A' | 909 | 909 | 153.20 | |||
7 | A' | 823 | 823 | 35.43 | |||
8 | A' | 701 | 701 | 69.88 | |||
9 | A' | 492 | 492 | 396.53 | |||
10 | A" | 3780 | 3780 | 20.86 | |||
11 | A" | 2162 | 2162 | 200.70 | |||
12 | A" | 986 | 986 | 0.68 | |||
13 | A" | 980 | 980 | 174.15 | |||
14 | A" | 634 | 634 | 26.43 | |||
15 | A" | 23 | 23 | 0.65 |
A | B | C |
---|---|---|
2.24915 | 0.39854 | 0.38417 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | -0.596 | 0.000 |
N2 | 0.000 | 1.181 | 0.000 |
H3 | 1.372 | -1.244 | 0.000 |
H4 | -0.724 | -1.070 | 1.239 |
H5 | -0.724 | -1.070 | -1.239 |
H6 | 0.038 | 1.728 | -0.846 |
H7 | 0.038 | 1.728 | 0.846 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7766 | 1.5176 | 1.5115 | 1.5115 | 2.4733 | 2.4733 | N2 | 1.7766 | 2.7862 | 2.6693 | 2.6693 | 1.0082 | 1.0082 | H3 | 1.5176 | 2.7862 | 2.4412 | 2.4412 | 3.3661 | 3.3661 | H4 | 1.5115 | 2.6693 | 2.4412 | 2.4789 | 3.5716 | 2.9262 | H5 | 1.5115 | 2.6693 | 2.4412 | 2.4789 | 2.9262 | 3.5716 | H6 | 2.4733 | 1.0082 | 3.3661 | 3.5716 | 2.9262 | 1.6918 | H7 | 2.4733 | 1.0082 | 3.3661 | 2.9262 | 3.5716 | 1.6918 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 122.876 | Si1 | N2 | H7 | 122.876 | |
N2 | Si1 | H3 | 115.289 | N2 | Si1 | H4 | 108.272 | |
N2 | Si1 | H5 | 108.272 | H3 | Si1 | H4 | 107.400 | |
H3 | Si1 | H5 | 107.400 | H4 | Si1 | H5 | 110.168 | |
H6 | N2 | H7 | 114.074 |