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 | -346.925339 |
Energy at 298.15K | |
HF Energy | -346.348030 |
Nuclear repulsion energy | 64.892815 |
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' | 3602 | 3602 | ||||
2 | A' | 2247 | 2247 | ||||
3 | A' | 2200 | 2200 | ||||
4 | A' | 1598 | 1598 | ||||
5 | A' | 1002 | 1002 | ||||
6 | A' | 945 | 945 | ||||
7 | A' | 852 | 852 | ||||
8 | A' | 711 | 711 | ||||
9 | A' | 385 | 385 | ||||
10 | A" | 3694 | 3694 | ||||
11 | A" | 2251 | 2251 | ||||
12 | A" | 1001 | 1001 | ||||
13 | A" | 918 | 918 | ||||
14 | A" | 630 | 630 | ||||
15 | A" | 179 | 179 |
A | B | C |
---|---|---|
2.30526 | 0.42421 | 0.40968 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.018 | -0.575 | 0.000 |
N2 | -0.018 | 1.146 | 0.000 |
H3 | 1.319 | -1.223 | 0.000 |
H4 | -0.728 | -1.025 | 1.216 |
H5 | -0.728 | -1.025 | -1.216 |
H6 | 0.259 | 1.650 | -0.827 |
H7 | 0.259 | 1.650 | 0.827 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7215 | 1.4858 | 1.4785 | 1.4785 | 2.3901 | 2.3901 | N2 | 1.7215 | 2.7207 | 2.5883 | 2.5883 | 1.0074 | 1.0074 | H3 | 1.4858 | 2.7207 | 2.3892 | 2.3892 | 3.1720 | 3.1720 | H4 | 1.4785 | 2.5883 | 2.3892 | 2.4328 | 3.5082 | 2.8781 | H5 | 1.4785 | 2.5883 | 2.3892 | 2.4328 | 2.8781 | 3.5082 | H6 | 2.3901 | 1.0074 | 3.1720 | 3.5082 | 2.8781 | 1.6543 | H7 | 2.3901 | 1.0074 | 3.1720 | 2.8781 | 3.5082 | 1.6543 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 119.997 | Si1 | N2 | H7 | 119.997 | |
N2 | Si1 | H3 | 115.858 | N2 | Si1 | H4 | 107.723 | |
N2 | Si1 | H5 | 107.723 | H3 | Si1 | H4 | 107.412 | |
H3 | Si1 | H5 | 107.412 | H4 | Si1 | H5 | 110.715 | |
H6 | N2 | H7 | 110.381 |