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 | -366.519508 |
Energy at 298.15K | |
HF Energy | -366.164066 |
Nuclear repulsion energy | 63.156716 |
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' | 3809 | 3721 | ||||
2 | A' | 2316 | 2263 | ||||
3 | A' | 2261 | 2209 | ||||
4 | A' | 1037 | 1013 | ||||
5 | A' | 994 | 971 | ||||
6 | A' | 938 | 917 | ||||
7 | A' | 853 | 833 | ||||
8 | A' | 704 | 688 | ||||
9 | A" | 2259 | 2207 | ||||
10 | A" | 961 | 939 | ||||
11 | A" | 738 | 721 | ||||
12 | A" | 229 | 223 |
A | B | C |
---|---|---|
2.51625 | 0.43457 | 0.42616 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.552 | 0.000 |
O2 | 0.031 | 1.160 | 0.000 |
H3 | 1.468 | -0.931 | 0.000 |
H4 | -0.652 | -1.093 | 1.213 |
H5 | -0.652 | -1.093 | -1.213 |
H6 | -0.843 | 1.572 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.7123 | 1.4859 | 1.4937 | 1.4937 | 2.2973 | O2 | 1.7123 | 2.5372 | 2.6485 | 2.6485 | 0.9662 | H3 | 1.4859 | 2.5372 | 2.4481 | 2.4481 | 3.4068 | H4 | 1.4937 | 2.6485 | 2.4481 | 2.4266 | 2.9346 | H5 | 1.4937 | 2.6485 | 2.4481 | 2.4266 | 2.9346 | H6 | 2.2973 | 0.9662 | 3.4068 | 2.9346 | 2.9346 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 115.264 | O2 | Si1 | H3 | 104.770 | |
O2 | Si1 | H4 | 111.217 | O2 | Si1 | H5 | 111.217 | |
H3 | Si1 | H4 | 110.491 | H3 | Si1 | H5 | 110.491 | |
H4 | Si1 | H5 | 108.636 |