Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -366.230873 |
Energy at 298.15K | |
HF Energy | -366.042737 |
Nuclear repulsion energy | 62.289763 |
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' | 3861 | 3621 | 53.21 | |||
2 | A' | 2228 | 2089 | 137.35 | |||
3 | A' | 2161 | 2027 | 119.61 | |||
4 | A' | 1005 | 943 | 215.79 | |||
5 | A' | 962 | 902 | 153.77 | |||
6 | A' | 918 | 861 | 67.57 | |||
7 | A' | 743 | 697 | 138.27 | |||
8 | A' | 687 | 644 | 106.03 | |||
9 | A" | 2161 | 2026 | 236.21 | |||
10 | A" | 933 | 875 | 106.03 | |||
11 | A" | 700 | 656 | 94.63 | |||
12 | A" | 229 | 215 | 210.15 |
A | B | C |
---|---|---|
2.53213 | 0.41830 | 0.41187 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.028 | -0.564 | 0.000 |
O2 | 0.028 | 1.171 | 0.000 |
H3 | 1.473 | -0.958 | 0.000 |
H4 | -0.663 | -1.121 | 1.223 |
H5 | -0.663 | -1.121 | -1.223 |
H6 | -0.761 | 1.727 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.7348 | 1.4981 | 1.5111 | 1.5111 | 2.4231 | O2 | 1.7348 | 2.5733 | 2.6880 | 2.6880 | 0.9655 | H3 | 1.4981 | 2.5733 | 2.4672 | 2.4672 | 3.4933 | H4 | 1.5111 | 2.6880 | 2.4672 | 2.4457 | 3.1009 | H5 | 1.5111 | 2.6880 | 2.4672 | 2.4457 | 3.1009 | H6 | 2.4231 | 0.9655 | 3.4933 | 3.1009 | 3.1009 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 125.170 | O2 | Si1 | H3 | 105.256 | |
O2 | Si1 | H4 | 111.629 | O2 | Si1 | H5 | 111.629 | |
H3 | Si1 | H4 | 110.142 | H3 | Si1 | H5 | 110.142 | |
H4 | Si1 | H5 | 108.044 |