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 | -366.618154 |
Energy at 298.15K | |
HF Energy | -366.208843 |
Nuclear repulsion energy | 64.519605 |
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' | 3938 | 3790 | 85.10 | |||
2 | A' | 2287 | 2201 | 101.34 | |||
3 | A' | 2246 | 2162 | 93.79 | |||
4 | A' | 1005 | 968 | 184.07 | |||
5 | A' | 988 | 951 | 105.22 | |||
6 | A' | 913 | 879 | 25.60 | |||
7 | A' | 855 | 823 | 179.48 | |||
8 | A' | 692 | 666 | 65.91 | |||
9 | A" | 2240 | 2156 | 168.97 | |||
10 | A" | 969 | 932 | 77.25 | |||
11 | A" | 729 | 701 | 66.44 | |||
12 | A" | 199 | 192 | 96.43 |
A | B | C |
---|---|---|
2.57516 | 0.45724 | 0.44844 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.535 | 0.000 |
O2 | 0.030 | 1.125 | 0.000 |
H3 | 1.452 | -0.934 | 0.000 |
H4 | -0.651 | -1.078 | 1.202 |
H5 | -0.651 | -1.078 | -1.202 |
H6 | -0.816 | 1.570 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6600 | 1.4768 | 1.4843 | 1.4843 | 2.2687 | O2 | 1.6600 | 2.5028 | 2.6004 | 2.6004 | 0.9564 | H3 | 1.4768 | 2.5028 | 2.4260 | 2.4260 | 3.3791 | H4 | 1.4843 | 2.6004 | 2.4260 | 2.4036 | 2.9127 | H5 | 1.4843 | 2.6004 | 2.4260 | 2.4036 | 2.9127 | H6 | 2.2687 | 0.9564 | 3.3791 | 2.9127 | 2.9127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 117.725 | O2 | Si1 | H3 | 105.711 | |
O2 | Si1 | H4 | 111.466 | O2 | Si1 | H5 | 111.466 | |
H3 | Si1 | H4 | 110.032 | H3 | Si1 | H5 | 110.032 | |
H4 | Si1 | H5 | 108.133 |