Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -346.405467 |
Energy at 298.15K | |
HF Energy | -346.211468 |
Nuclear repulsion energy | 63.123904 |
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' | 3634 | 3487 | 11.12 | |||
2 | A' | 2121 | 2035 | 97.96 | |||
3 | A' | 2093 | 2008 | 215.55 | |||
4 | A' | 1699 | 1630 | 40.52 | |||
5 | A' | 978 | 939 | 265.75 | |||
6 | A' | 897 | 860 | 145.50 | |||
7 | A' | 816 | 783 | 33.62 | |||
8 | A' | 696 | 668 | 64.18 | |||
9 | A' | 479 | 460 | 398.57 | |||
10 | A" | 3750 | 3598 | 18.83 | |||
11 | A" | 2134 | 2048 | 184.32 | |||
12 | A" | 978 | 939 | 21.81 | |||
13 | A" | 970 | 931 | 144.82 | |||
14 | A" | 630 | 605 | 25.73 | |||
15 | A" | 26 | 25 | 0.77 |
A | B | C |
---|---|---|
2.23892 | 0.39705 | 0.38276 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.000 | -0.597 | 0.000 |
N2 | -0.000 | 1.183 | 0.000 |
H3 | 1.375 | -1.248 | 0.000 |
H4 | -0.727 | -1.072 | 1.242 |
H5 | -0.727 | -1.072 | -1.242 |
H6 | 0.041 | 1.732 | -0.847 |
H7 | 0.041 | 1.732 | 0.847 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7796 | 1.5213 | 1.5154 | 1.5154 | 2.4780 | 2.4780 | N2 | 1.7796 | 2.7930 | 2.6748 | 2.6748 | 1.0104 | 1.0104 | H3 | 1.5213 | 2.7930 | 2.4473 | 2.4473 | 3.3729 | 3.3729 | H4 | 1.5154 | 2.6748 | 2.4473 | 2.4842 | 3.5797 | 2.9331 | H5 | 1.5154 | 2.6748 | 2.4473 | 2.4842 | 2.9331 | 3.5797 | H6 | 2.4780 | 1.0104 | 3.3729 | 3.5797 | 2.9331 | 1.6950 | H7 | 2.4780 | 1.0104 | 3.3729 | 2.9331 | 3.5797 | 1.6950 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 122.884 | Si1 | N2 | H7 | 122.884 | |
N2 | Si1 | H3 | 115.363 | N2 | Si1 | H4 | 108.272 | |
N2 | Si1 | H5 | 108.272 | H3 | Si1 | H4 | 107.394 | |
H3 | Si1 | H5 | 107.394 | H4 | Si1 | H5 | 110.098 | |
H6 | N2 | H7 | 114.026 |