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 | -366.482466 |
Energy at 298.15K | |
HF Energy | -366.165938 |
Nuclear repulsion energy | 63.671534 |
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' | 3991 | 3991 | 83.01 | |||
2 | A' | 2310 | 2310 | 105.11 | |||
3 | A' | 2270 | 2270 | 91.73 | |||
4 | A' | 1009 | 1009 | 185.85 | |||
5 | A' | 993 | 993 | 110.93 | |||
6 | A' | 940 | 940 | 76.23 | |||
7 | A' | 842 | 842 | 140.92 | |||
8 | A' | 696 | 696 | 62.22 | |||
9 | A" | 2266 | 2266 | 171.04 | |||
10 | A" | 974 | 974 | 82.72 | |||
11 | A" | 731 | 731 | 67.46 | |||
12 | A" | 180 | 180 | 98.81 |
A | B | C |
---|---|---|
2.54902 | 0.44213 | 0.43376 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.547 | 0.000 |
O2 | 0.031 | 1.148 | 0.000 |
H3 | 1.458 | -0.938 | 0.000 |
H4 | -0.654 | -1.083 | 1.207 |
H5 | -0.654 | -1.083 | -1.207 |
H6 | -0.823 | 1.578 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6945 | 1.4802 | 1.4879 | 1.4879 | 2.2902 | O2 | 1.6945 | 2.5276 | 2.6271 | 2.6271 | 0.9562 | H3 | 1.4802 | 2.5276 | 2.4372 | 2.4372 | 3.3967 | H4 | 1.4879 | 2.6271 | 2.4372 | 2.4149 | 2.9271 | H5 | 1.4879 | 2.6271 | 2.4372 | 2.4149 | 2.9271 | H6 | 2.2902 | 0.9562 | 3.3967 | 2.9271 | 2.9271 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 116.766 | O2 | Si1 | H3 | 105.339 | |
O2 | Si1 | H4 | 111.113 | O2 | Si1 | H5 | 111.113 | |
H3 | Si1 | H4 | 110.393 | H3 | Si1 | H5 | 110.393 | |
H4 | Si1 | H5 | 108.484 |