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 | -346.740788 |
Energy at 298.15K | |
HF Energy | -346.350831 |
Nuclear repulsion energy | 64.620148 |
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' | 3598 | 3463 | 17.94 | |||
2 | A' | 2255 | 2170 | 74.02 | |||
3 | A' | 2209 | 2126 | 171.88 | |||
4 | A' | 1614 | 1553 | 35.53 | |||
5 | A' | 998 | 961 | 213.62 | |||
6 | A' | 946 | 910 | 98.70 | |||
7 | A' | 844 | 812 | 43.96 | |||
8 | A' | 712 | 685 | 56.59 | |||
9 | A' | 418 | 402 | 171.99 | |||
10 | A" | 3688 | 3549 | 23.15 | |||
11 | A" | 2259 | 2174 | 143.68 | |||
12 | A" | 998 | 961 | 64.28 | |||
13 | A" | 932 | 897 | 49.02 | |||
14 | A" | 634 | 610 | 28.47 | |||
15 | A" | 183 | 176 | 10.20 |
A | B | C |
---|---|---|
2.28746 | 0.41964 | 0.40584 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.020 | -0.578 | 0.000 |
N2 | -0.020 | 1.155 | 0.000 |
H3 | 1.323 | -1.221 | 0.000 |
H4 | -0.732 | -1.030 | 1.219 |
H5 | -0.732 | -1.030 | -1.219 |
H6 | 0.285 | 1.646 | -0.825 |
H7 | 0.285 | 1.646 | 0.825 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7336 | 1.4896 | 1.4822 | 1.4822 | 2.3919 | 2.3919 | N2 | 1.7336 | 2.7300 | 2.6016 | 2.6016 | 1.0072 | 1.0072 | H3 | 1.4896 | 2.7300 | 2.3974 | 2.3974 | 3.1590 | 3.1590 | H4 | 1.4822 | 2.6016 | 2.3974 | 2.4385 | 3.5176 | 2.8897 | H5 | 1.4822 | 2.6016 | 2.3974 | 2.4385 | 2.8897 | 3.5176 | H6 | 2.3919 | 1.0072 | 3.1590 | 3.5176 | 2.8897 | 1.6498 | H7 | 2.3919 | 1.0072 | 3.1590 | 2.8897 | 3.5176 | 1.6498 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 119.158 | Si1 | N2 | H7 | 119.158 | |
N2 | Si1 | H3 | 115.560 | N2 | Si1 | H4 | 107.743 | |
N2 | Si1 | H5 | 107.743 | H3 | Si1 | H4 | 107.555 | |
H3 | Si1 | H5 | 107.555 | H4 | Si1 | H5 | 110.689 | |
H6 | N2 | H7 | 109.972 |