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 | -364.494417 |
Energy at 298.15K | |
HF Energy | -364.292691 |
Nuclear repulsion energy | 64.554578 |
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' | 3738 | 3478 | 47.56 | |||
2 | A' | 2374 | 2209 | 117.00 | |||
3 | A' | 2322 | 2161 | 119.16 | |||
4 | A' | 1113 | 1036 | 280.34 | |||
5 | A' | 1009 | 939 | 129.25 | |||
6 | A' | 978 | 910 | 1.40 | |||
7 | A' | 838 | 779 | 188.40 | |||
8 | A' | 737 | 685 | 172.04 | |||
9 | A" | 2312 | 2151 | 206.05 | |||
10 | A" | 974 | 907 | 114.20 | |||
11 | A" | 792 | 737 | 114.35 | |||
12 | A" | 271 | 252 | 157.89 |
A | B | C |
---|---|---|
2.62926 | 0.45723 | 0.44925 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.028 | -0.531 | 0.000 |
O2 | 0.028 | 1.116 | 0.000 |
H3 | 1.446 | -0.945 | 0.000 |
H4 | -0.643 | -1.109 | 1.195 |
H5 | -0.643 | -1.109 | -1.195 |
H6 | -0.780 | 1.665 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6472 | 1.4767 | 1.4875 | 1.4875 | 2.3399 | O2 | 1.6472 | 2.5018 | 2.6137 | 2.6137 | 0.9770 | H3 | 1.4767 | 2.5018 | 2.4117 | 2.4117 | 3.4303 | H4 | 1.4875 | 2.6137 | 2.4117 | 2.3899 | 3.0238 | H5 | 1.4875 | 2.6137 | 2.4117 | 2.3899 | 3.0238 | H6 | 2.3399 | 0.9770 | 3.4303 | 3.0238 | 3.0238 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 124.170 | O2 | Si1 | H3 | 106.296 | |
O2 | Si1 | H4 | 112.882 | O2 | Si1 | H5 | 112.882 | |
H3 | Si1 | H4 | 108.897 | H3 | Si1 | H5 | 108.897 | |
H4 | Si1 | H5 | 106.897 |