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 | -346.666315 |
Energy at 298.15K | |
HF Energy | -346.308965 |
Nuclear repulsion energy | 64.811802 |
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' | 3628 | 3438 | 22.08 | |||
2 | A' | 2284 | 2164 | 67.41 | |||
3 | A' | 2239 | 2121 | 159.82 | |||
4 | A' | 1628 | 1542 | 34.96 | |||
5 | A' | 1023 | 969 | 219.06 | |||
6 | A' | 960 | 910 | 99.87 | |||
7 | A' | 853 | 808 | 27.87 | |||
8 | A' | 724 | 686 | 67.32 | |||
9 | A' | 446 | 423 | 193.53 | |||
10 | A" | 3722 | 3526 | 23.45 | |||
11 | A" | 2288 | 2167 | 132.54 | |||
12 | A" | 1019 | 966 | 63.48 | |||
13 | A" | 947 | 898 | 54.44 | |||
14 | A" | 646 | 612 | 29.42 | |||
15 | A" | 201 | 191 | 13.51 |
A | B | C |
---|---|---|
2.29491 | 0.42275 | 0.40900 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.022 | -0.575 | 0.000 |
N2 | -0.022 | 1.152 | 0.000 |
H3 | 1.310 | -1.233 | 0.000 |
H4 | -0.735 | -1.023 | 1.215 |
H5 | -0.735 | -1.023 | -1.215 |
H6 | 0.307 | 1.631 | -0.824 |
H7 | 0.307 | 1.631 | 0.824 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7274 | 1.4858 | 1.4783 | 1.4783 | 2.3778 | 2.3778 | N2 | 1.7274 | 2.7322 | 2.5919 | 2.5919 | 1.0084 | 1.0084 | H3 | 1.4858 | 2.7322 | 2.3884 | 2.3884 | 3.1446 | 3.1446 | H4 | 1.4783 | 2.5919 | 2.3884 | 2.4291 | 3.5056 | 2.8783 | H5 | 1.4783 | 2.5919 | 2.3884 | 2.4291 | 2.8783 | 3.5056 | H6 | 2.3778 | 1.0084 | 3.1446 | 3.5056 | 2.8783 | 1.6487 | H7 | 2.3778 | 1.0084 | 3.1446 | 2.8783 | 3.5056 | 1.6487 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.335 | Si1 | N2 | H7 | 118.335 | |
N2 | Si1 | H3 | 116.292 | N2 | Si1 | H4 | 107.651 | |
N2 | Si1 | H5 | 107.651 | H3 | Si1 | H4 | 107.369 | |
H3 | Si1 | H5 | 107.369 | H4 | Si1 | H5 | 110.485 | |
H6 | N2 | H7 | 109.664 |