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 | -366.566050 |
Energy at 298.15K | |
HF Energy | -366.205266 |
Nuclear repulsion energy | 65.073230 |
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' | 4069 | 3751 | 108.39 | |||
2 | A' | 2330 | 2148 | 104.45 | |||
3 | A' | 2290 | 2111 | 106.29 | |||
4 | A' | 1037 | 956 | 208.41 | |||
5 | A' | 1016 | 936 | 110.09 | |||
6 | A' | 925 | 852 | 12.10 | |||
7 | A' | 863 | 795 | 211.56 | |||
8 | A' | 705 | 650 | 76.79 | |||
9 | A" | 2280 | 2102 | 183.56 | |||
10 | A" | 997 | 919 | 85.68 | |||
11 | A" | 751 | 692 | 74.93 | |||
12 | A" | 195 | 180 | 106.61 |
A | B | C |
---|---|---|
2.61886 | 0.46527 | 0.45661 |
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 | 1.441 | -0.936 | 0.000 |
H4 | -0.649 | -1.070 | 1.194 |
H5 | -0.649 | -1.070 | -1.194 |
H6 | -0.795 | 1.582 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6421 | 1.4686 | 1.4762 | 1.4762 | 2.2663 | O2 | 1.6421 | 2.4878 | 2.5790 | 2.5790 | 0.9483 | H3 | 1.4686 | 2.4878 | 2.4106 | 2.4106 | 3.3670 | H4 | 1.4762 | 2.5790 | 2.4106 | 2.3885 | 2.9120 | H5 | 1.4762 | 2.5790 | 2.4106 | 2.3885 | 2.9120 | H6 | 2.2663 | 0.9483 | 3.3670 | 2.9120 | 2.9120 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 119.640 | O2 | Si1 | H3 | 106.080 | |
O2 | Si1 | H4 | 111.486 | O2 | Si1 | H5 | 111.486 | |
H3 | Si1 | H4 | 109.894 | H3 | Si1 | H5 | 109.894 | |
H4 | Si1 | H5 | 108.001 |