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 | -366.780528 |
Energy at 298.15K | |
HF Energy | -366.205215 |
Nuclear repulsion energy | 65.065409 |
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' | 4034 | 4034 | 104.50 | |||
2 | A' | 2310 | 2310 | 102.54 | |||
3 | A' | 2267 | 2267 | 95.27 | |||
4 | A' | 1022 | 1022 | 200.33 | |||
5 | A' | 1001 | 1001 | 104.23 | |||
6 | A' | 920 | 920 | 9.98 | |||
7 | A' | 855 | 855 | 204.97 | |||
8 | A' | 696 | 696 | 76.80 | |||
9 | A" | 2262 | 2262 | 172.66 | |||
10 | A" | 982 | 982 | 79.39 | |||
11 | A" | 743 | 743 | 72.70 | |||
12 | A" | 199 | 199 | 105.53 |
A | B | C |
---|---|---|
2.61540 | 0.46543 | 0.45671 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.529 | 0.000 |
O2 | 0.030 | 1.113 | 0.000 |
H3 | 1.442 | -0.934 | 0.000 |
H4 | -0.648 | -1.072 | 1.195 |
H5 | -0.648 | -1.072 | -1.195 |
H6 | -0.798 | 1.580 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6417 | 1.4692 | 1.4770 | 1.4770 | 2.2657 | O2 | 1.6417 | 2.4865 | 2.5805 | 2.5805 | 0.9502 | H3 | 1.4692 | 2.4865 | 2.4116 | 2.4116 | 3.3669 | H4 | 1.4770 | 2.5805 | 2.4116 | 2.3894 | 2.9127 | H5 | 1.4770 | 2.5805 | 2.4116 | 2.3894 | 2.9127 | H6 | 2.2657 | 0.9502 | 3.3669 | 2.9127 | 2.9127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 119.483 | O2 | Si1 | H3 | 105.990 | |
O2 | Si1 | H4 | 111.563 | O2 | Si1 | H5 | 111.563 | |
H3 | Si1 | H4 | 109.875 | H3 | Si1 | H5 | 109.875 | |
H4 | Si1 | H5 | 107.973 |