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 | -346.392733 |
Energy at 298.15K | |
HF Energy | -346.211946 |
Nuclear repulsion energy | 63.289780 |
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' | 3670 | 3442 | 12.93 | |||
2 | A' | 2160 | 2025 | 100.78 | |||
3 | A' | 2128 | 1995 | 243.63 | |||
4 | A' | 1710 | 1604 | 42.97 | |||
5 | A' | 995 | 933 | 280.49 | |||
6 | A' | 914 | 857 | 153.90 | |||
7 | A' | 824 | 773 | 37.45 | |||
8 | A' | 705 | 662 | 73.12 | |||
9 | A' | 496 | 465 | 397.45 | |||
10 | A" | 3784 | 3548 | 21.60 | |||
11 | A" | 2169 | 2034 | 205.63 | |||
12 | A" | 990 | 929 | 16.23 | |||
13 | A" | 983 | 922 | 162.38 | |||
14 | A" | 637 | 597 | 26.08 | |||
15 | A" | 16 | 15 | 0.60 |
A | B | C |
---|---|---|
2.25522 | 0.39883 | 0.38448 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | -0.596 | 0.000 |
N2 | 0.000 | 1.181 | 0.000 |
H3 | 1.371 | -1.242 | 0.000 |
H4 | -0.722 | -1.070 | 1.238 |
H5 | -0.722 | -1.070 | -1.238 |
H6 | 0.036 | 1.728 | -0.845 |
H7 | 0.036 | 1.728 | 0.845 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7760 | 1.5155 | 1.5096 | 1.5096 | 2.4726 | 2.4726 | N2 | 1.7760 | 2.7832 | 2.6683 | 2.6683 | 1.0075 | 1.0075 | H3 | 1.5155 | 2.7832 | 2.4379 | 2.4379 | 3.3639 | 3.3639 | H4 | 1.5096 | 2.6683 | 2.4379 | 2.4750 | 3.5696 | 2.9257 | H5 | 1.5096 | 2.6683 | 2.4379 | 2.4750 | 2.9257 | 3.5696 | H6 | 2.4726 | 1.0075 | 3.3639 | 3.5696 | 2.9257 | 1.6900 | H7 | 2.4726 | 1.0075 | 3.3639 | 2.9257 | 3.5696 | 1.6900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 122.915 | Si1 | N2 | H7 | 122.915 | |
N2 | Si1 | H3 | 115.236 | N2 | Si1 | H4 | 108.334 | |
N2 | Si1 | H5 | 108.334 | H3 | Si1 | H4 | 107.387 | |
H3 | Si1 | H5 | 107.387 | H4 | Si1 | H5 | 110.119 | |
H6 | N2 | H7 | 114.014 |