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 | -366.558573 |
Energy at 298.15K | |
HF Energy | -366.157710 |
Nuclear repulsion energy | 64.931800 |
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' | 3981 | 3749 | 89.20 | |||
2 | A' | 2322 | 2186 | 93.66 | |||
3 | A' | 2280 | 2146 | 88.06 | |||
4 | A' | 1033 | 972 | 192.83 | |||
5 | A' | 1010 | 951 | 101.68 | |||
6 | A' | 939 | 884 | 37.61 | |||
7 | A' | 872 | 821 | 168.17 | |||
8 | A' | 704 | 663 | 69.88 | |||
9 | A" | 2272 | 2140 | 159.08 | |||
10 | A" | 986 | 928 | 80.72 | |||
11 | A" | 733 | 691 | 73.11 | |||
12 | A" | 223 | 210 | 104.23 |
A | B | C |
---|---|---|
2.60098 | 0.46393 | 0.45480 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.529 | 0.000 |
O2 | 0.030 | 1.118 | 0.000 |
H3 | 1.446 | -0.926 | 0.000 |
H4 | -0.644 | -1.083 | 1.194 |
H5 | -0.644 | -1.083 | -1.194 |
H6 | -0.819 | 1.553 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6466 | 1.4710 | 1.4789 | 1.4789 | 2.2485 | O2 | 1.6466 | 2.4866 | 2.5926 | 2.5926 | 0.9544 | H3 | 1.4710 | 2.4866 | 2.4123 | 2.4123 | 3.3584 | H4 | 1.4789 | 2.5926 | 2.4123 | 2.3889 | 2.8990 | H5 | 1.4789 | 2.5926 | 2.4123 | 2.3889 | 2.8990 | H6 | 2.2485 | 0.9544 | 3.3584 | 2.8990 | 2.8990 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 117.138 | O2 | Si1 | H3 | 105.665 | |
O2 | Si1 | H4 | 111.988 | O2 | Si1 | H5 | 111.988 | |
H3 | Si1 | H4 | 109.723 | H3 | Si1 | H5 | 109.723 | |
H4 | Si1 | H5 | 107.741 |