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 | -346.572097 |
Energy at 298.15K | |
HF Energy | -346.283077 |
Nuclear repulsion energy | 64.365324 |
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' | 3583 | 3403 | 15.69 | |||
2 | A' | 2271 | 2157 | 92.89 | |||
3 | A' | 2224 | 2112 | 210.83 | |||
4 | A' | 1663 | 1580 | 48.43 | |||
5 | A' | 1019 | 968 | 259.43 | |||
6 | A' | 940 | 893 | 122.90 | |||
7 | A' | 850 | 807 | 22.07 | |||
8 | A' | 724 | 688 | 77.27 | |||
9 | A' | 450 | 427 | 255.83 | |||
10 | A" | 3677 | 3492 | 16.73 | |||
11 | A" | 2279 | 2165 | 182.66 | |||
12 | A" | 1007 | 956 | 81.82 | |||
13 | A" | 961 | 913 | 60.57 | |||
14 | A" | 650 | 617 | 35.84 | |||
15 | A" | 192 | 182 | 16.13 |
A | B | C |
---|---|---|
2.26622 | 0.41706 | 0.40318 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.020 | -0.579 | 0.000 |
N2 | -0.020 | 1.159 | 0.000 |
H3 | 1.321 | -1.249 | 0.000 |
H4 | -0.740 | -1.030 | 1.224 |
H5 | -0.740 | -1.030 | -1.224 |
H6 | 0.290 | 1.650 | -0.832 |
H7 | 0.290 | 1.650 | 0.832 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7378 | 1.4988 | 1.4899 | 1.4899 | 2.3987 | 2.3987 | N2 | 1.7378 | 2.7558 | 2.6090 | 2.6090 | 1.0143 | 1.0143 | H3 | 1.4988 | 2.7558 | 2.4067 | 2.4067 | 3.1864 | 3.1864 | H4 | 1.4899 | 2.6090 | 2.4067 | 2.4483 | 3.5308 | 2.8973 | H5 | 1.4899 | 2.6090 | 2.4067 | 2.4483 | 2.8973 | 3.5308 | H6 | 2.3987 | 1.0143 | 3.1864 | 3.5308 | 2.8973 | 1.6634 | H7 | 2.3987 | 1.0143 | 3.1864 | 2.8973 | 3.5308 | 1.6634 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.924 | Si1 | N2 | H7 | 118.924 | |
N2 | Si1 | H3 | 116.551 | N2 | Si1 | H4 | 107.617 | |
N2 | Si1 | H5 | 107.617 | H3 | Si1 | H4 | 107.269 | |
H3 | Si1 | H5 | 107.269 | H4 | Si1 | H5 | 110.492 | |
H6 | N2 | H7 | 110.164 |