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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 | -871.843168 |
| Energy at 298.15K | -871.851019 |
| HF Energy | -871.459837 |
| Nuclear repulsion energy | 192.647152 |
| 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 | 2283 | 2283 | 139.40 | |||
| 2 | A1 | 2276 | 2276 | 32.71 | |||
| 3 | A1 | 2254 | 2254 | 83.67 | |||
| 4 | A1 | 986 | 986 | 82.49 | |||
| 5 | A1 | 965 | 965 | 30.69 | |||
| 6 | A1 | 931 | 931 | 215.01 | |||
| 7 | A1 | 595 | 595 | 11.07 | |||
| 8 | A1 | 397 | 397 | 0.94 | |||
| 9 | A1 | 102 | 102 | 2.02 | |||
| 10 | A2 | 2278 | 2278 | 0.00 | |||
| 11 | A2 | 976 | 976 | 0.00 | |||
| 12 | A2 | 736 | 736 | 0.00 | |||
| 13 | A2 | 447 | 447 | 0.00 | |||
| 14 | A2 | 82 | 82 | 0.00 | |||
| 15 | B1 | 2283 | 2283 | 268.41 | |||
| 16 | B1 | 2261 | 2261 | 32.08 | |||
| 17 | B1 | 979 | 979 | 100.00 | |||
| 18 | B1 | 625 | 625 | 13.78 | |||
| 19 | B1 | 339 | 339 | 32.30 | |||
| 20 | B1 | 103 | 103 | 0.14 | |||
| 21 | B2 | 2282 | 2282 | 99.30 | |||
| 22 | B2 | 2271 | 2271 | 89.89 | |||
| 23 | B2 | 977 | 977 | 37.09 | |||
| 24 | B2 | 925 | 925 | 369.75 | |||
| 25 | B2 | 762 | 762 | 353.48 | |||
| 26 | B2 | 480 | 480 | 15.94 | |||
| 27 | B2 | 460 | 460 | 19.30 |
| A | B | C |
|---|---|---|
| 0.31289 | 0.06578 | 0.05759 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.889 |
| Si2 | 0.000 | 1.946 | -0.418 |
| Si3 | 0.000 | -1.946 | -0.418 |
| H4 | 1.199 | 0.000 | 1.762 |
| H5 | -1.199 | 0.000 | 1.762 |
| H6 | 0.000 | 3.153 | 0.437 |
| H7 | 0.000 | -3.153 | 0.437 |
| H8 | 1.201 | 1.976 | -1.283 |
| H9 | -1.201 | 1.976 | -1.283 |
| H10 | -1.201 | -1.976 | -1.283 |
| H11 | 1.201 | -1.976 | -1.283 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3438 | 2.3438 | 1.4832 | 1.4832 | 3.1854 | 3.1854 | 3.1722 | 3.1722 | 3.1722 | 3.1722 | Si2 | 2.3438 | 3.8911 | 3.1586 | 3.1586 | 1.4798 | 5.1700 | 1.4804 | 1.4804 | 4.1913 | 4.1913 | Si3 | 2.3438 | 3.8911 | 3.1586 | 3.1586 | 5.1700 | 1.4798 | 4.1913 | 4.1913 | 1.4804 | 1.4804 | H4 | 1.4832 | 3.1586 | 3.1586 | 2.3975 | 3.6243 | 3.6243 | 3.6299 | 4.3516 | 4.3516 | 3.6299 | H5 | 1.4832 | 3.1586 | 3.1586 | 2.3975 | 3.6243 | 3.6243 | 4.3516 | 3.6299 | 3.6299 | 4.3516 | H6 | 3.1854 | 1.4798 | 5.1700 | 3.6243 | 3.6243 | 6.3064 | 2.4057 | 2.4057 | 5.5414 | 5.5414 | H7 | 3.1854 | 5.1700 | 1.4798 | 3.6243 | 3.6243 | 6.3064 | 5.5414 | 5.5414 | 2.4057 | 2.4057 | H8 | 3.1722 | 1.4804 | 4.1913 | 3.6299 | 4.3516 | 2.4057 | 5.5414 | 2.4025 | 4.6245 | 3.9515 | H9 | 3.1722 | 1.4804 | 4.1913 | 4.3516 | 3.6299 | 2.4057 | 5.5414 | 2.4025 | 3.9515 | 4.6245 | H10 | 3.1722 | 4.1913 | 1.4804 | 4.3516 | 3.6299 | 5.5414 | 2.4057 | 4.6245 | 3.9515 | 2.4025 | H11 | 3.1722 | 4.1913 | 1.4804 | 3.6299 | 4.3516 | 5.5414 | 2.4057 | 3.9515 | 4.6245 | 2.4025 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.801 | S1 | S2 | H8 | 110.037 | |
| S1 | S2 | H9 | 110.037 | S1 | S3 | H7 | 110.801 | |
| S1 | S3 | H10 | 110.037 | S1 | S3 | H11 | 110.037 | |
| S2 | S1 | S3 | 112.213 | S2 | S1 | H4 | 109.171 | |
| S2 | S1 | H5 | 109.171 | S3 | S1 | H4 | 109.171 | |
| S3 | S1 | H5 | 109.171 | H4 | S1 | H5 | 107.847 | |
| H6 | S2 | H8 | 108.720 | H6 | S2 | H9 | 108.720 | |
| H7 | S3 | H10 | 108.720 | H7 | S3 | H11 | 108.720 | |
| H8 | S2 | H9 | 108.473 | H10 | S3 | H11 | 108.473 |