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 | -346.661563 |
Energy at 298.15K | |
HF Energy | -346.313838 |
Nuclear repulsion energy | 63.844938 |
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' | 3563 | 3563 | 11.33 | |||
2 | A' | 2260 | 2260 | 74.72 | |||
3 | A' | 2217 | 2217 | 163.39 | |||
4 | A' | 1598 | 1598 | 28.75 | |||
5 | A' | 984 | 984 | 214.33 | |||
6 | A' | 937 | 937 | 96.49 | |||
7 | A' | 808 | 808 | 44.08 | |||
8 | A' | 710 | 710 | 66.22 | |||
9 | A' | 467 | 467 | 155.89 | |||
10 | A" | 3658 | 3658 | 15.45 | |||
11 | A" | 2267 | 2267 | 137.87 | |||
12 | A" | 983 | 983 | 63.68 | |||
13 | A" | 947 | 947 | 40.76 | |||
14 | A" | 633 | 633 | 34.57 | |||
15 | A" | 196 | 196 | 13.16 |
A | B | C |
---|---|---|
2.24474 | 0.40741 | 0.39500 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.024 | -0.589 | 0.000 |
N2 | -0.024 | 1.178 | 0.000 |
H3 | 1.326 | -1.233 | 0.000 |
H4 | -0.744 | -1.030 | 1.225 |
H5 | -0.744 | -1.030 | -1.225 |
H6 | 0.336 | 1.646 | -0.827 |
H7 | 0.336 | 1.646 | 0.827 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7664 | 1.4957 | 1.4879 | 1.4879 | 2.4095 | 2.4095 | N2 | 1.7664 | 2.7628 | 2.6251 | 2.6251 | 1.0163 | 1.0163 | H3 | 1.4957 | 2.7628 | 2.4139 | 2.4139 | 3.1544 | 3.1544 | H4 | 1.4879 | 2.6251 | 2.4139 | 2.4502 | 3.5404 | 2.9121 | H5 | 1.4879 | 2.6251 | 2.4139 | 2.4502 | 2.9121 | 3.5404 | H6 | 2.4095 | 1.0163 | 3.1544 | 3.5404 | 2.9121 | 1.6546 | H7 | 2.4095 | 1.0163 | 3.1544 | 2.9121 | 3.5404 | 1.6546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 117.411 | Si1 | N2 | H7 | 117.411 | |
N2 | Si1 | H3 | 115.517 | N2 | Si1 | H4 | 107.232 | |
N2 | Si1 | H5 | 107.232 | H3 | Si1 | H4 | 108.009 | |
H3 | Si1 | H5 | 108.009 | H4 | Si1 | H5 | 110.853 | |
H6 | N2 | H7 | 108.985 |