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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -867.028813 |
| Energy at 298.15K | -867.036320 |
| HF Energy | -866.798630 |
| Nuclear repulsion energy | 189.293003 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 2179 | 2179 | 127.88 | |||
| 2 | A1 | 2167 | 2167 | 4.84 | |||
| 3 | A1 | 2155 | 2155 | 75.85 | |||
| 4 | A1 | 944 | 944 | 79.25 | |||
| 5 | A1 | 914 | 914 | 0.02 | |||
| 6 | A1 | 876 | 876 | 210.86 | |||
| 7 | A1 | 564 | 564 | 9.67 | |||
| 8 | A1 | 355 | 355 | 0.17 | |||
| 9 | A1 | 101 | 101 | 1.37 | |||
| 10 | A2 | 2176 | 2176 | 0.00 | |||
| 11 | A2 | 936 | 936 | 0.00 | |||
| 12 | A2 | 717 | 717 | 0.00 | |||
| 13 | A2 | 434 | 434 | 0.00 | |||
| 14 | A2 | 81 | 81 | 0.00 | |||
| 15 | B1 | 2181 | 2181 | 230.86 | |||
| 16 | B1 | 2169 | 2169 | 0.86 | |||
| 17 | B1 | 940 | 940 | 87.09 | |||
| 18 | B1 | 592 | 592 | 11.23 | |||
| 19 | B1 | 298 | 298 | 20.16 | |||
| 20 | B1 | 94 | 94 | 0.00 | |||
| 21 | B2 | 2178 | 2178 | 62.78 | |||
| 22 | B2 | 2162 | 2162 | 108.21 | |||
| 23 | B2 | 938 | 938 | 38.92 | |||
| 24 | B2 | 866 | 866 | 318.46 | |||
| 25 | B2 | 712 | 712 | 291.37 | |||
| 26 | B2 | 450 | 450 | 25.66 | |||
| 27 | B2 | 414 | 414 | 1.45 |
| A | B | C |
|---|---|---|
| 0.28611 | 0.06501 | 0.05617 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.945 |
| Si2 | 0.000 | 1.957 | -0.441 |
| Si3 | 0.000 | -1.957 | -0.441 |
| H4 | 1.228 | 0.000 | 1.818 |
| H5 | -1.228 | 0.000 | 1.818 |
| H6 | 0.000 | 3.214 | 0.386 |
| H7 | 0.000 | -3.214 | 0.386 |
| H8 | 1.223 | 1.938 | -1.319 |
| H9 | -1.223 | 1.938 | -1.319 |
| H10 | -1.223 | -1.938 | -1.319 |
| H11 | 1.223 | -1.938 | -1.319 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3983 | 2.3983 | 1.5068 | 1.5068 | 3.2626 | 3.2626 | 3.2216 | 3.2216 | 3.2216 | 3.2216 | Si2 | 2.3983 | 3.9139 | 3.2314 | 3.2314 | 1.5050 | 5.2370 | 1.5053 | 1.5053 | 4.1759 | 4.1759 | Si3 | 2.3983 | 3.9139 | 3.2314 | 3.2314 | 5.2370 | 1.5050 | 4.1759 | 4.1759 | 1.5053 | 1.5053 | H4 | 1.5068 | 3.2314 | 3.2314 | 2.4564 | 3.7270 | 3.7270 | 3.6876 | 4.4278 | 4.4278 | 3.6876 | H5 | 1.5068 | 3.2314 | 3.2314 | 2.4564 | 3.7270 | 3.7270 | 4.4278 | 3.6876 | 3.6876 | 4.4278 | H6 | 3.2626 | 1.5050 | 5.2370 | 3.7270 | 3.7270 | 6.4286 | 2.4557 | 2.4557 | 5.5634 | 5.5634 | H7 | 3.2626 | 5.2370 | 1.5050 | 3.7270 | 3.7270 | 6.4286 | 5.5634 | 5.5634 | 2.4557 | 2.4557 | H8 | 3.2216 | 1.5053 | 4.1759 | 3.6876 | 4.4278 | 2.4557 | 5.5634 | 2.4454 | 4.5834 | 3.8765 | H9 | 3.2216 | 1.5053 | 4.1759 | 4.4278 | 3.6876 | 2.4557 | 5.5634 | 2.4454 | 3.8765 | 4.5834 | H10 | 3.2216 | 4.1759 | 1.5053 | 4.4278 | 3.6876 | 5.5634 | 2.4557 | 4.5834 | 3.8765 | 2.4454 | H11 | 3.2216 | 4.1759 | 1.5053 | 3.6876 | 4.4278 | 5.5634 | 2.4557 | 3.8765 | 4.5834 | 2.4454 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.346 | S1 | S2 | H8 | 109.087 | |
| S1 | S2 | H9 | 109.087 | S1 | S3 | H7 | 111.346 | |
| S1 | S3 | H10 | 109.087 | S1 | S3 | H11 | 109.087 | |
| S2 | S1 | S3 | 109.371 | S2 | S1 | H4 | 109.565 | |
| S2 | S1 | H5 | 109.565 | S3 | S1 | H4 | 109.565 | |
| S3 | S1 | H5 | 109.565 | H4 | S1 | H5 | 109.197 | |
| H6 | S2 | H8 | 109.324 | H6 | S2 | H9 | 109.324 | |
| H7 | S3 | H10 | 109.324 | H7 | S3 | H11 | 109.324 | |
| H8 | S2 | H9 | 108.628 | H10 | S3 | H11 | 108.628 |