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 | -346.577908 |
Energy at 298.15K | |
HF Energy | -346.282850 |
Nuclear repulsion energy | 64.286713 |
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' | 3554 | 3449 | ||||
2 | A' | 2262 | 2195 | ||||
3 | A' | 2210 | 2145 | ||||
4 | A' | 1656 | 1608 | ||||
5 | A' | 1015 | 985 | ||||
6 | A' | 934 | 907 | ||||
7 | A' | 844 | 819 | ||||
8 | A' | 719 | 698 | ||||
9 | A' | 463 | 450 | ||||
10 | A" | 3649 | 3542 | ||||
11 | A" | 2271 | 2204 | ||||
12 | A" | 1002 | 973 | ||||
13 | A" | 960 | 932 | ||||
14 | A" | 648 | 629 | ||||
15 | A" | 196 | 190 |
A | B | C |
---|---|---|
2.25821 | 0.41607 | 0.40239 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.021 | -0.579 | 0.000 |
N2 | -0.021 | 1.161 | 0.000 |
H3 | 1.319 | -1.254 | 0.000 |
H4 | -0.742 | -1.028 | 1.225 |
H5 | -0.742 | -1.028 | -1.225 |
H6 | 0.304 | 1.646 | -0.832 |
H7 | 0.304 | 1.646 | 0.832 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7406 | 1.5007 | 1.4911 | 1.4911 | 2.3977 | 2.3977 | N2 | 1.7406 | 2.7624 | 2.6109 | 2.6109 | 1.0162 | 1.0162 | H3 | 1.5007 | 2.7624 | 2.4089 | 2.4089 | 3.1833 | 3.1833 | H4 | 1.4911 | 2.6109 | 2.4089 | 2.4504 | 3.5325 | 2.8984 | H5 | 1.4911 | 2.6109 | 2.4089 | 2.4504 | 2.8984 | 3.5325 | H6 | 2.3977 | 1.0162 | 3.1833 | 3.5325 | 2.8984 | 1.6643 | H7 | 2.3977 | 1.0162 | 3.1833 | 2.8984 | 3.5325 | 1.6643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.471 | Si1 | N2 | H7 | 118.471 | |
N2 | Si1 | H3 | 116.724 | N2 | Si1 | H4 | 107.532 | |
N2 | Si1 | H5 | 107.532 | H3 | Si1 | H4 | 107.258 | |
H3 | Si1 | H5 | 107.258 | H4 | Si1 | H5 | 110.508 | |
H6 | N2 | H7 | 109.943 |