| |
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 | -871.937401 |
| Energy at 298.15K | -871.945138 |
| HF Energy | -871.489772 |
| Nuclear repulsion energy | 192.670516 |
| 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 | 2264 | 2264 | 122.41 | |||
| 2 | A1 | 2256 | 2256 | 29.67 | |||
| 3 | A1 | 2236 | 2236 | 69.61 | |||
| 4 | A1 | 977 | 977 | 77.40 | |||
| 5 | A1 | 953 | 953 | 2.43 | |||
| 6 | A1 | 914 | 914 | 204.35 | |||
| 7 | A1 | 577 | 577 | 6.41 | |||
| 8 | A1 | 395 | 395 | 0.56 | |||
| 9 | A1 | 95 | 95 | 1.45 | |||
| 10 | A2 | 2259 | 2259 | 0.00 | |||
| 11 | A2 | 969 | 969 | 0.00 | |||
| 12 | A2 | 719 | 719 | 0.00 | |||
| 13 | A2 | 425 | 425 | 0.00 | |||
| 14 | A2 | 87 | 87 | 0.00 | |||
| 15 | B1 | 2264 | 2264 | 238.61 | |||
| 16 | B1 | 2244 | 2244 | 19.88 | |||
| 17 | B1 | 973 | 973 | 81.88 | |||
| 18 | B1 | 607 | 607 | 9.65 | |||
| 19 | B1 | 321 | 321 | 21.37 | |||
| 20 | B1 | 103 | 103 | 0.07 | |||
| 21 | B2 | 2263 | 2263 | 94.22 | |||
| 22 | B2 | 2251 | 2251 | 82.20 | |||
| 23 | B2 | 969 | 969 | 39.54 | |||
| 24 | B2 | 901 | 901 | 336.50 | |||
| 25 | B2 | 732 | 732 | 290.43 | |||
| 26 | B2 | 472 | 472 | 8.51 | |||
| 27 | B2 | 442 | 442 | 19.82 |
| A | B | C |
|---|---|---|
| 0.30339 | 0.06669 | 0.05795 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.911 |
| Si2 | 0.000 | 1.932 | -0.427 |
| Si3 | 0.000 | -1.932 | -0.427 |
| H4 | 1.200 | 0.000 | 1.782 |
| H5 | -1.200 | 0.000 | 1.782 |
| H6 | 0.000 | 3.157 | 0.402 |
| H7 | 0.000 | -3.157 | 0.402 |
| H8 | 1.201 | 1.942 | -1.291 |
| H9 | -1.201 | 1.942 | -1.291 |
| H10 | -1.201 | -1.942 | -1.291 |
| H11 | 1.201 | -1.942 | -1.291 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3496 | 2.3496 | 1.4826 | 1.4826 | 3.1979 | 3.1979 | 3.1726 | 3.1726 | 3.1726 | 3.1726 | Si2 | 2.3496 | 3.8632 | 3.1700 | 3.1700 | 1.4794 | 5.1558 | 1.4800 | 1.4800 | 4.1471 | 4.1471 | Si3 | 2.3496 | 3.8632 | 3.1700 | 3.1700 | 5.1558 | 1.4794 | 4.1471 | 4.1471 | 1.4800 | 1.4800 | H4 | 1.4826 | 3.1700 | 3.1700 | 2.3994 | 3.6485 | 3.6485 | 3.6355 | 4.3568 | 4.3568 | 3.6355 | H5 | 1.4826 | 3.1700 | 3.1700 | 2.3994 | 3.6485 | 3.6485 | 4.3568 | 3.6355 | 3.6355 | 4.3568 | H6 | 3.1979 | 1.4794 | 5.1558 | 3.6485 | 3.6485 | 6.3143 | 2.4053 | 2.4053 | 5.5059 | 5.5059 | H7 | 3.1979 | 5.1558 | 1.4794 | 3.6485 | 3.6485 | 6.3143 | 5.5059 | 5.5059 | 2.4053 | 2.4053 | H8 | 3.1726 | 1.4800 | 4.1471 | 3.6355 | 4.3568 | 2.4053 | 5.5059 | 2.4026 | 4.5677 | 3.8848 | H9 | 3.1726 | 1.4800 | 4.1471 | 4.3568 | 3.6355 | 2.4053 | 5.5059 | 2.4026 | 3.8848 | 4.5677 | H10 | 3.1726 | 4.1471 | 1.4800 | 4.3568 | 3.6355 | 5.5059 | 2.4053 | 4.5677 | 3.8848 | 2.4026 | H11 | 3.1726 | 4.1471 | 1.4800 | 3.6355 | 4.3568 | 5.5059 | 2.4053 | 3.8848 | 4.5677 | 2.4026 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.231 | S1 | S2 | H8 | 109.787 | |
| S1 | S2 | H9 | 109.787 | S1 | S3 | H7 | 111.231 | |
| S1 | S3 | H10 | 109.787 | S1 | S3 | H11 | 109.787 | |
| S2 | S1 | S3 | 110.593 | S2 | S1 | H4 | 109.542 | |
| S2 | S1 | H5 | 109.542 | S3 | S1 | H4 | 109.542 | |
| S3 | S1 | H5 | 109.542 | H4 | S1 | H5 | 108.037 | |
| H6 | S2 | H8 | 108.730 | H6 | S2 | H9 | 108.730 | |
| H7 | S3 | H10 | 108.730 | H7 | S3 | H11 | 108.730 | |
| H8 | S2 | H9 | 108.520 | H10 | S3 | H11 | 108.520 |