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 | -346.613586 |
Energy at 298.15K | |
HF Energy | -346.319079 |
Nuclear repulsion energy | 64.560059 |
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' | 3597 | 3463 | ||||
2 | A' | 2211 | 2129 | ||||
3 | A' | 2159 | 2079 | ||||
4 | A' | 1677 | 1615 | ||||
5 | A' | 1012 | 975 | ||||
6 | A' | 925 | 890 | ||||
7 | A' | 857 | 825 | ||||
8 | A' | 717 | 690 | ||||
9 | A' | 395 | 380 | ||||
10 | A" | 3689 | 3552 | ||||
11 | A" | 2214 | 2132 | ||||
12 | A" | 994 | 957 | ||||
13 | A" | 957 | 921 | ||||
14 | A" | 651 | 627 | ||||
15 | A" | 153 | 147 |
A | B | C |
---|---|---|
2.28963 | 0.41965 | 0.40501 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.015 | -0.577 | 0.000 |
N2 | -0.015 | 1.152 | 0.000 |
H3 | 1.322 | -1.249 | 0.000 |
H4 | -0.734 | -1.030 | 1.223 |
H5 | -0.734 | -1.030 | -1.223 |
H6 | 0.235 | 1.666 | -0.832 |
H7 | 0.235 | 1.666 | 0.832 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7290 | 1.4970 | 1.4887 | 1.4887 | 2.4055 | 2.4055 | N2 | 1.7290 | 2.7484 | 2.6020 | 2.6020 | 1.0093 | 1.0093 | H3 | 1.4970 | 2.7484 | 2.4025 | 2.4025 | 3.2207 | 3.2207 | H4 | 1.4887 | 2.6020 | 2.4025 | 2.4452 | 3.5250 | 2.8910 | H5 | 1.4887 | 2.6020 | 2.4025 | 2.4452 | 2.8910 | 3.5250 | H6 | 2.4055 | 1.0093 | 3.2207 | 3.5250 | 2.8910 | 1.6636 | H7 | 2.4055 | 1.0093 | 3.2207 | 2.8910 | 3.5250 | 1.6636 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 120.626 | Si1 | N2 | H7 | 120.626 | |
N2 | Si1 | H3 | 116.667 | N2 | Si1 | H4 | 107.695 | |
N2 | Si1 | H5 | 107.695 | H3 | Si1 | H4 | 107.162 | |
H3 | Si1 | H5 | 107.162 | H4 | Si1 | H5 | 110.424 | |
H6 | N2 | H7 | 110.997 |