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 | -346.691256 |
Energy at 298.15K | |
HF Energy | -346.309230 |
Nuclear repulsion energy | 65.077102 |
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' | 3679 | 3679 | 27.63 | |||
2 | A' | 2307 | 2307 | 68.40 | |||
3 | A' | 2263 | 2263 | 161.04 | |||
4 | A' | 1635 | 1635 | 39.51 | |||
5 | A' | 1030 | 1030 | 224.89 | |||
6 | A' | 967 | 967 | 103.42 | |||
7 | A' | 873 | 873 | 29.57 | |||
8 | A' | 728 | 728 | 64.37 | |||
9 | A' | 423 | 423 | 200.52 | |||
10 | A" | 3770 | 3770 | 29.66 | |||
11 | A" | 2312 | 2312 | 133.96 | |||
12 | A" | 1028 | 1028 | 62.83 | |||
13 | A" | 941 | 941 | 65.05 | |||
14 | A" | 644 | 644 | 25.15 | |||
15 | A" | 196 | 196 | 11.91 |
A | B | C |
---|---|---|
2.31849 | 0.42646 | 0.41223 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.019 | -0.572 | 0.000 |
N2 | -0.019 | 1.145 | 0.000 |
H3 | 1.309 | -1.229 | 0.000 |
H4 | -0.731 | -1.023 | 1.211 |
H5 | -0.731 | -1.023 | -1.211 |
H6 | 0.280 | 1.638 | -0.822 |
H7 | 0.280 | 1.638 | 0.822 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7172 | 1.4818 | 1.4746 | 1.4746 | 2.3772 | 2.3772 | N2 | 1.7172 | 2.7205 | 2.5827 | 2.5827 | 1.0046 | 1.0046 | H3 | 1.4818 | 2.7205 | 2.3806 | 2.3806 | 3.1552 | 3.1552 | H4 | 1.4746 | 2.5827 | 2.3806 | 2.4214 | 3.4979 | 2.8727 | H5 | 1.4746 | 2.5827 | 2.3806 | 2.4214 | 2.8727 | 3.4979 | H6 | 2.3772 | 1.0046 | 3.1552 | 3.4979 | 2.8727 | 1.6446 | H7 | 2.3772 | 1.0046 | 3.1552 | 2.8727 | 3.4979 | 1.6446 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 119.395 | Si1 | N2 | H7 | 119.395 | |
N2 | Si1 | H3 | 116.320 | N2 | Si1 | H4 | 107.791 | |
N2 | Si1 | H5 | 107.791 | H3 | Si1 | H4 | 107.264 | |
H3 | Si1 | H5 | 107.264 | H4 | Si1 | H5 | 110.375 | |
H6 | N2 | H7 | 109.882 |