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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 | -871.943743 |
| Energy at 298.15K | -871.951498 |
| HF Energy | -871.489793 |
| Nuclear repulsion energy | 192.443082 |
| 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 | 2250 | 2143 | 124.35 | |||
| 2 | A1 | 2243 | 2136 | 32.47 | |||
| 3 | A1 | 2223 | 2117 | 71.99 | |||
| 4 | A1 | 977 | 930 | 76.36 | |||
| 5 | A1 | 954 | 909 | 4.92 | |||
| 6 | A1 | 917 | 873 | 202.79 | |||
| 7 | A1 | 579 | 551 | 6.78 | |||
| 8 | A1 | 395 | 376 | 0.60 | |||
| 9 | A1 | 97 | 92 | 1.50 | |||
| 10 | A2 | 2245 | 2138 | 0.00 | |||
| 11 | A2 | 968 | 922 | 0.00 | |||
| 12 | A2 | 720 | 686 | 0.00 | |||
| 13 | A2 | 427 | 407 | 0.00 | |||
| 14 | A2 | 88 | 83 | 0.00 | |||
| 15 | B1 | 2250 | 2143 | 244.99 | |||
| 16 | B1 | 2230 | 2124 | 20.90 | |||
| 17 | B1 | 972 | 926 | 82.14 | |||
| 18 | B1 | 610 | 580 | 9.68 | |||
| 19 | B1 | 324 | 308 | 22.07 | |||
| 20 | B1 | 103 | 98 | 0.07 | |||
| 21 | B2 | 2249 | 2141 | 97.81 | |||
| 22 | B2 | 2238 | 2131 | 82.22 | |||
| 23 | B2 | 969 | 922 | 38.27 | |||
| 24 | B2 | 905 | 862 | 334.65 | |||
| 25 | B2 | 738 | 703 | 297.21 | |||
| 26 | B2 | 473 | 450 | 9.08 | |||
| 27 | B2 | 445 | 424 | 19.48 |
| A | B | C |
|---|---|---|
| 0.30430 | 0.06637 | 0.05775 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.908 |
| Si2 | 0.000 | 1.936 | -0.426 |
| Si3 | 0.000 | -1.936 | -0.426 |
| H4 | 1.200 | 0.000 | 1.781 |
| H5 | -1.200 | 0.000 | 1.781 |
| H6 | 0.000 | 3.160 | 0.408 |
| H7 | 0.000 | -3.160 | 0.408 |
| H8 | 1.202 | 1.952 | -1.292 |
| H9 | -1.202 | 1.952 | -1.292 |
| H10 | -1.202 | -1.952 | -1.292 |
| H11 | 1.202 | -1.952 | -1.292 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3512 | 2.3512 | 1.4843 | 1.4843 | 3.1995 | 3.1995 | 3.1771 | 3.1771 | 3.1771 | 3.1771 | Si2 | 2.3512 | 3.8725 | 3.1719 | 3.1719 | 1.4811 | 5.1642 | 1.4817 | 1.4817 | 4.1608 | 4.1608 | Si3 | 2.3512 | 3.8725 | 3.1719 | 3.1719 | 5.1642 | 1.4811 | 4.1608 | 4.1608 | 1.4817 | 1.4817 | H4 | 1.4843 | 3.1719 | 3.1719 | 2.4003 | 3.6487 | 3.6487 | 3.6404 | 4.3617 | 4.3617 | 3.6404 | H5 | 1.4843 | 3.1719 | 3.1719 | 2.4003 | 3.6487 | 3.6487 | 4.3617 | 3.6404 | 3.6404 | 4.3617 | H6 | 3.1995 | 1.4811 | 5.1642 | 3.6487 | 3.6487 | 6.3204 | 2.4073 | 2.4073 | 5.5198 | 5.5198 | H7 | 3.1995 | 5.1642 | 1.4811 | 3.6487 | 3.6487 | 6.3204 | 5.5198 | 5.5198 | 2.4073 | 2.4073 | H8 | 3.1771 | 1.4817 | 4.1608 | 3.6404 | 4.3617 | 2.4073 | 5.5198 | 2.4048 | 4.5849 | 3.9036 | H9 | 3.1771 | 1.4817 | 4.1608 | 4.3617 | 3.6404 | 2.4073 | 5.5198 | 2.4048 | 3.9036 | 4.5849 | H10 | 3.1771 | 4.1608 | 1.4817 | 4.3617 | 3.6404 | 5.5198 | 2.4073 | 4.5849 | 3.9036 | 2.4048 | H11 | 3.1771 | 4.1608 | 1.4817 | 3.6404 | 4.3617 | 5.5198 | 2.4073 | 3.9036 | 4.5849 | 2.4048 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.166 | S1 | S2 | H8 | 109.885 | |
| S1 | S2 | H9 | 109.885 | S1 | S3 | H7 | 111.166 | |
| S1 | S3 | H10 | 109.885 | S1 | S3 | H11 | 109.885 | |
| S2 | S1 | S3 | 110.872 | S2 | S1 | H4 | 109.499 | |
| S2 | S1 | H5 | 109.499 | S3 | S1 | H4 | 109.499 | |
| S3 | S1 | H5 | 109.499 | H4 | S1 | H5 | 107.918 | |
| H6 | S2 | H8 | 108.681 | H6 | S2 | H9 | 108.681 | |
| H7 | S3 | H10 | 108.681 | H7 | S3 | H11 | 108.681 | |
| H8 | S2 | H9 | 108.484 | H10 | S3 | H11 | 108.484 |