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 | -346.612697 |
Energy at 298.15K | |
HF Energy | -346.301033 |
Nuclear repulsion energy | 64.520248 |
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' | 3659 | 3417 | 16.12 | |||
2 | A' | 2310 | 2157 | 92.44 | |||
3 | A' | 2265 | 2115 | 208.14 | |||
4 | A' | 1646 | 1537 | 49.09 | |||
5 | A' | 1029 | 961 | 276.15 | |||
6 | A' | 969 | 905 | 126.46 | |||
7 | A' | 841 | 785 | 54.47 | |||
8 | A' | 724 | 676 | 63.69 | |||
9 | A' | 405 | 378 | 241.54 | |||
10 | A" | 3760 | 3511 | 26.00 | |||
11 | A" | 2316 | 2163 | 178.90 | |||
12 | A" | 1030 | 961 | 88.19 | |||
13 | A" | 953 | 890 | 73.11 | |||
14 | A" | 644 | 601 | 27.62 | |||
15 | A" | 179 | 167 | 12.82 |
A | B | C |
---|---|---|
2.31008 | 0.41685 | 0.40261 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.017 | -0.583 | 0.000 |
N2 | -0.017 | 1.157 | 0.000 |
H3 | 1.321 | -1.221 | 0.000 |
H4 | -0.725 | -1.028 | 1.215 |
H5 | -0.725 | -1.028 | -1.215 |
H6 | 0.244 | 1.668 | -0.830 |
H7 | 0.244 | 1.668 | 0.830 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7400 | 1.4824 | 1.4750 | 1.4750 | 2.4127 | 2.4127 | N2 | 1.7400 | 2.7285 | 2.5986 | 2.5986 | 1.0085 | 1.0085 | H3 | 1.4824 | 2.7285 | 2.3873 | 2.3873 | 3.1922 | 3.1922 | H4 | 1.4750 | 2.5986 | 2.3873 | 2.4305 | 3.5195 | 2.8903 | H5 | 1.4750 | 2.5986 | 2.3873 | 2.4305 | 2.8903 | 3.5195 | H6 | 2.4127 | 1.0085 | 3.1922 | 3.5195 | 2.8903 | 1.6592 | H7 | 2.4127 | 1.0085 | 3.1922 | 2.8903 | 3.5195 | 1.6592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 120.408 | Si1 | N2 | H7 | 120.408 | |
N2 | Si1 | H3 | 115.483 | N2 | Si1 | H4 | 107.565 | |
N2 | Si1 | H5 | 107.565 | H3 | Si1 | H4 | 107.650 | |
H3 | Si1 | H5 | 107.650 | H4 | Si1 | H5 | 110.953 | |
H6 | N2 | H7 | 110.690 |