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 | -366.552681 |
Energy at 298.15K | |
HF Energy | -366.157843 |
Nuclear repulsion energy | 65.038512 |
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' | 4020 | 4020 | 95.10 | |||
2 | A' | 2339 | 2339 | 95.55 | |||
3 | A' | 2296 | 2296 | 86.97 | |||
4 | A' | 1037 | 1037 | 197.84 | |||
5 | A' | 1015 | 1015 | 103.28 | |||
6 | A' | 942 | 942 | 30.51 | |||
7 | A' | 878 | 878 | 179.65 | |||
8 | A' | 706 | 706 | 71.38 | |||
9 | A" | 2290 | 2290 | 159.91 | |||
10 | A" | 991 | 991 | 81.88 | |||
11 | A" | 738 | 738 | 75.96 | |||
12 | A" | 221 | 221 | 105.68 |
A | B | C |
---|---|---|
2.60906 | 0.46544 | 0.45634 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.528 | 0.000 |
O2 | 0.030 | 1.116 | 0.000 |
H3 | 1.444 | -0.928 | 0.000 |
H4 | -0.644 | -1.080 | 1.193 |
H5 | -0.644 | -1.080 | -1.193 |
H6 | -0.815 | 1.554 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6434 | 1.4694 | 1.4772 | 1.4772 | 2.2471 | O2 | 1.6434 | 2.4852 | 2.5878 | 2.5878 | 0.9522 | H3 | 1.4694 | 2.4852 | 2.4093 | 2.4093 | 3.3565 | H4 | 1.4772 | 2.5878 | 2.4093 | 2.3862 | 2.8966 | H5 | 1.4772 | 2.5878 | 2.4093 | 2.3862 | 2.8966 | H6 | 2.2471 | 0.9522 | 3.3565 | 2.8966 | 2.8966 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 117.437 | O2 | Si1 | H3 | 105.816 | |
O2 | Si1 | H4 | 111.933 | O2 | Si1 | H5 | 111.933 | |
H3 | Si1 | H4 | 109.702 | H3 | Si1 | H5 | 109.702 | |
H4 | Si1 | H5 | 107.740 |