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 | -344.765884 |
Energy at 298.15K | |
HF Energy | -344.554788 |
Nuclear repulsion energy | 64.651138 |
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' | 3525 | 3372 | 15.50 | |||
2 | A' | 2289 | 2190 | 75.83 | |||
3 | A' | 2259 | 2161 | 193.56 | |||
4 | A' | 1711 | 1636 | 47.27 | |||
5 | A' | 1069 | 1022 | 301.06 | |||
6 | A' | 946 | 905 | 120.10 | |||
7 | A' | 904 | 864 | 40.51 | |||
8 | A' | 762 | 729 | 50.98 | |||
9 | A' | 471 | 451 | 307.20 | |||
10 | A" | 3620 | 3462 | 15.33 | |||
11 | A" | 2294 | 2194 | 158.91 | |||
12 | A" | 1036 | 991 | 61.76 | |||
13 | A" | 978 | 935 | 120.17 | |||
14 | A" | 667 | 638 | 16.99 | |||
15 | A" | 61 | 58 | 0.53 |
A | B | C |
---|---|---|
2.31850 | 0.42178 | 0.40567 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.002 | -0.575 | 0.000 |
N2 | -0.002 | 1.143 | 0.000 |
H3 | 1.334 | -1.246 | 0.000 |
H4 | -0.718 | -1.052 | 1.216 |
H5 | -0.718 | -1.052 | -1.216 |
H6 | 0.068 | 1.698 | -0.848 |
H7 | 0.068 | 1.698 | 0.848 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7173 | 1.4947 | 1.4896 | 1.4896 | 2.4264 | 2.4264 | N2 | 1.7173 | 2.7368 | 2.6089 | 2.6089 | 1.0160 | 1.0160 | H3 | 1.4947 | 2.7368 | 2.3930 | 2.3930 | 3.3148 | 3.3148 | H4 | 1.4896 | 2.6089 | 2.3930 | 2.4313 | 3.5264 | 2.8829 | H5 | 1.4896 | 2.6089 | 2.3930 | 2.4313 | 2.8829 | 3.5264 | H6 | 2.4264 | 1.0160 | 3.3148 | 3.5264 | 2.8829 | 1.6964 | H7 | 2.4264 | 1.0160 | 3.3148 | 2.8829 | 3.5264 | 1.6964 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 123.105 | Si1 | N2 | H7 | 123.105 | |
N2 | Si1 | H3 | 116.702 | N2 | Si1 | H4 | 108.673 | |
N2 | Si1 | H5 | 108.673 | H3 | Si1 | H4 | 106.617 | |
H3 | Si1 | H5 | 106.617 | H4 | Si1 | H5 | 109.389 | |
H6 | N2 | H7 | 113.203 |