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 | -346.712006 |
Energy at 298.15K | |
HF Energy | -346.332552 |
Nuclear repulsion energy | 64.458414 |
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' | 3611 | 3422 | 14.36 | |||
2 | A' | 2270 | 2151 | 78.74 | |||
3 | A' | 2223 | 2106 | 189.03 | |||
4 | A' | 1614 | 1529 | 42.49 | |||
5 | A' | 1007 | 954 | 253.93 | |||
6 | A' | 945 | 895 | 122.45 | |||
7 | A' | 838 | 794 | 42.36 | |||
8 | A' | 712 | 675 | 85.96 | |||
9 | A' | 467 | 442 | 208.03 | |||
10 | A" | 3704 | 3510 | 15.86 | |||
11 | A" | 2276 | 2156 | 154.48 | |||
12 | A" | 1009 | 956 | 82.90 | |||
13 | A" | 944 | 894 | 58.53 | |||
14 | A" | 632 | 599 | 36.06 | |||
15 | A" | 171 | 162 | 15.68 |
A | B | C |
---|---|---|
2.28867 | 0.41633 | 0.40284 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | -0.022 | -0.581 | 0.000 |
N2 | -0.022 | 1.162 | 0.000 |
H3 | 1.317 | -1.229 | 0.000 |
H4 | -0.733 | -1.029 | 1.218 |
H5 | -0.733 | -1.029 | -1.218 |
H6 | 0.300 | 1.644 | -0.825 |
H7 | 0.300 | 1.644 | 0.825 |
Si1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Si1 | 1.7434 | 1.4873 | 1.4794 | 1.4794 | 2.3945 | 2.3945 | N2 | 1.7434 | 2.7407 | 2.6054 | 2.6054 | 1.0080 | 1.0080 | H3 | 1.4873 | 2.7407 | 2.3927 | 2.3927 | 3.1573 | 3.1573 | H4 | 1.4794 | 2.6054 | 2.3927 | 2.4353 | 3.5186 | 2.8916 | H5 | 1.4794 | 2.6054 | 2.3927 | 2.4353 | 2.8916 | 3.5186 | H6 | 2.3945 | 1.0080 | 3.1573 | 3.5186 | 2.8916 | 1.6502 | H7 | 2.3945 | 1.0080 | 3.1573 | 2.8916 | 3.5186 | 1.6502 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | N2 | H6 | 118.526 | Si1 | N2 | H7 | 118.526 | |
N2 | Si1 | H3 | 115.833 | N2 | Si1 | H4 | 107.604 | |
N2 | Si1 | H5 | 107.604 | H3 | Si1 | H4 | 107.511 | |
H3 | Si1 | H5 | 107.511 | H4 | Si1 | H5 | 110.788 | |
H6 | N2 | H7 | 109.884 |