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 | -366.631111 |
Energy at 298.15K | |
HF Energy | -366.208410 |
Nuclear repulsion energy | 64.327025 |
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' | 3877 | 3773 | ||||
2 | A' | 2288 | 2227 | ||||
3 | A' | 2245 | 2185 | ||||
4 | A' | 998 | 972 | ||||
5 | A' | 983 | 957 | ||||
6 | A' | 909 | 885 | ||||
7 | A' | 839 | 817 | ||||
8 | A' | 686 | 668 | ||||
9 | A" | 2241 | 2181 | ||||
10 | A" | 965 | 939 | ||||
11 | A" | 721 | 701 | ||||
12 | A" | 209 | 203 |
A | B | C |
---|---|---|
2.56826 | 0.45416 | 0.44529 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.537 | 0.000 |
O2 | 0.030 | 1.131 | 0.000 |
H3 | 1.454 | -0.930 | 0.000 |
H4 | -0.648 | -1.083 | 1.202 |
H5 | -0.648 | -1.083 | -1.202 |
H6 | -0.826 | 1.566 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6672 | 1.4769 | 1.4846 | 1.4846 | 2.2704 | O2 | 1.6672 | 2.5047 | 2.6086 | 2.6086 | 0.9606 | H3 | 1.4769 | 2.5047 | 2.4266 | 2.4266 | 3.3807 | H4 | 1.4846 | 2.6086 | 2.4266 | 2.4041 | 2.9143 | H5 | 1.4846 | 2.6086 | 2.4266 | 2.4041 | 2.9143 | H6 | 2.2704 | 0.9606 | 3.3807 | 2.9143 | 2.9143 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 116.961 | O2 | Si1 | H3 | 105.456 | |
O2 | Si1 | H4 | 111.586 | O2 | Si1 | H5 | 111.586 | |
H3 | Si1 | H4 | 110.041 | H3 | Si1 | H5 | 110.041 | |
H4 | Si1 | H5 | 108.126 |