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 | -346.558509 |
Energy at 298.15K | |
HF Energy | -346.282978 |
Nuclear repulsion energy | 64.300012 |
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' | 3577 | 3378 | 14.75 | |||
2 | A' | 2270 | 2144 | 92.45 | |||
3 | A' | 2222 | 2099 | 210.24 | |||
4 | A' | 1664 | 1572 | 47.38 | |||
5 | A' | 1018 | 961 | 256.51 | |||
6 | A' | 940 | 887 | 123.07 | |||
7 | A' | 845 | 798 | 21.81 | |||
8 | A' | 724 | 684 | 81.44 | |||
9 | A' | 466 | 440 | 251.32 | |||
10 | A" | 3671 | 3466 | 15.65 | |||
11 | A" | 2278 | 2151 | 182.07 | |||
12 | A" | 1006 | 950 | 84.50 | |||
13 | A" | 964 | 910 | 55.01 | |||
14 | A" | 650 | 614 | 37.41 | |||
15 | A" | 195 | 184 | 17.01 |
A | B | C |
---|---|---|
2.26199 | 0.41596 | 0.40232 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.021 | -0.580 | 0.000 |
N2 | -0.021 | 1.161 | 0.000 |
H3 | 1.321 | -1.249 | 0.000 |
H4 | -0.741 | -1.031 | 1.224 |
H5 | -0.741 | -1.031 | -1.224 |
H6 | 0.301 | 1.647 | -0.831 |
H7 | 0.301 | 1.647 | 0.831 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7409 | 1.4993 | 1.4904 | 1.4904 | 2.3982 | 2.3982 | N2 | 1.7409 | 2.7586 | 2.6121 | 2.6121 | 1.0149 | 1.0149 | H3 | 1.4993 | 2.7586 | 2.4078 | 2.4078 | 3.1808 | 3.1808 | H4 | 1.4904 | 2.6121 | 2.4078 | 2.4484 | 3.5328 | 2.9002 | H5 | 1.4904 | 2.6121 | 2.4078 | 2.4484 | 2.9002 | 3.5328 | H6 | 2.3982 | 1.0149 | 3.1808 | 3.5328 | 2.9002 | 1.6621 | H7 | 2.3982 | 1.0149 | 3.1808 | 2.9002 | 3.5328 | 1.6621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.586 | Si1 | N2 | H7 | 118.586 | |
N2 | Si1 | H3 | 116.523 | N2 | Si1 | H4 | 107.624 | |
N2 | Si1 | H5 | 107.624 | H3 | Si1 | H4 | 107.292 | |
H3 | Si1 | H5 | 107.292 | H4 | Si1 | H5 | 110.454 | |
H6 | N2 | H7 | 109.942 |