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 | -346.705273 |
Energy at 298.15K | |
HF Energy | -346.332680 |
Nuclear repulsion energy | 64.570290 |
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' | 3651 | 3409 | 16.20 | |||
2 | A' | 2289 | 2138 | 80.73 | |||
3 | A' | 2243 | 2094 | 191.12 | |||
4 | A' | 1618 | 1511 | 45.31 | |||
5 | A' | 1013 | 946 | 256.67 | |||
6 | A' | 951 | 888 | 125.14 | |||
7 | A' | 845 | 789 | 44.79 | |||
8 | A' | 717 | 669 | 87.79 | |||
9 | A' | 461 | 431 | 211.33 | |||
10 | A" | 3743 | 3495 | 18.60 | |||
11 | A" | 2296 | 2143 | 157.31 | |||
12 | A" | 1016 | 949 | 83.52 | |||
13 | A" | 946 | 884 | 62.37 | |||
14 | A" | 633 | 591 | 35.51 | |||
15 | A" | 168 | 157 | 15.45 |
A | B | C |
---|---|---|
2.29667 | 0.41780 | 0.40419 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.021 | -0.580 | 0.000 |
N2 | -0.021 | 1.160 | 0.000 |
H3 | 1.317 | -1.225 | 0.000 |
H4 | -0.731 | -1.028 | 1.216 |
H5 | -0.731 | -1.028 | -1.216 |
H6 | 0.294 | 1.642 | -0.824 |
H7 | 0.294 | 1.642 | 0.824 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7400 | 1.4853 | 1.4775 | 1.4775 | 2.3912 | 2.3912 | N2 | 1.7400 | 2.7347 | 2.6021 | 2.6021 | 1.0056 | 1.0056 | H3 | 1.4853 | 2.7347 | 2.3894 | 2.3894 | 3.1542 | 3.1542 | H4 | 1.4775 | 2.6021 | 2.3894 | 2.4320 | 3.5136 | 2.8873 | H5 | 1.4775 | 2.6021 | 2.3894 | 2.4320 | 2.8873 | 3.5136 | H6 | 2.3912 | 1.0056 | 3.1542 | 3.5136 | 2.8873 | 1.6483 | H7 | 2.3912 | 1.0056 | 3.1542 | 2.8873 | 3.5136 | 1.6483 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.674 | Si1 | N2 | H7 | 118.674 | |
N2 | Si1 | H3 | 115.743 | N2 | Si1 | H4 | 107.663 | |
N2 | Si1 | H5 | 107.663 | H3 | Si1 | H4 | 107.504 | |
H3 | Si1 | H5 | 107.504 | H4 | Si1 | H5 | 110.772 | |
H6 | N2 | H7 | 110.081 |