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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 | -871.819221 |
| Energy at 298.15K | -871.826911 |
| HF Energy | -871.436710 |
| Nuclear repulsion energy | 190.990991 |
| 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 | 2251 | 2153 | 129.47 | |||
| 2 | A1 | 2240 | 2143 | 17.03 | |||
| 3 | A1 | 2223 | 2127 | 73.71 | |||
| 4 | A1 | 967 | 925 | 81.32 | |||
| 5 | A1 | 945 | 904 | 2.44 | |||
| 6 | A1 | 907 | 868 | 199.76 | |||
| 7 | A1 | 573 | 548 | 7.24 | |||
| 8 | A1 | 388 | 372 | 0.57 | |||
| 9 | A1 | 98 | 94 | 1.55 | |||
| 10 | A2 | 2247 | 2150 | 0.00 | |||
| 11 | A2 | 958 | 917 | 0.00 | |||
| 12 | A2 | 717 | 686 | 0.00 | |||
| 13 | A2 | 427 | 408 | 0.00 | |||
| 14 | A2 | 85 | 81 | 0.00 | |||
| 15 | B1 | 2252 | 2154 | 230.51 | |||
| 16 | B1 | 2233 | 2136 | 20.15 | |||
| 17 | B1 | 962 | 921 | 82.46 | |||
| 18 | B1 | 604 | 578 | 9.98 | |||
| 19 | B1 | 319 | 305 | 22.17 | |||
| 20 | B1 | 99 | 95 | 0.03 | |||
| 21 | B2 | 2250 | 2152 | 74.72 | |||
| 22 | B2 | 2235 | 2138 | 98.96 | |||
| 23 | B2 | 960 | 918 | 38.17 | |||
| 24 | B2 | 894 | 855 | 336.95 | |||
| 25 | B2 | 731 | 699 | 293.62 | |||
| 26 | B2 | 469 | 449 | 8.56 | |||
| 27 | B2 | 443 | 423 | 19.10 |
| A | B | C |
|---|---|---|
| 0.30160 | 0.06518 | 0.05680 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.911 |
| Si2 | 0.000 | 1.954 | -0.428 |
| Si3 | 0.000 | -1.954 | -0.428 |
| H4 | 1.209 | 0.000 | 1.790 |
| H5 | -1.209 | 0.000 | 1.790 |
| H6 | 0.000 | 3.182 | 0.419 |
| H7 | 0.000 | -3.182 | 0.419 |
| H8 | 1.211 | 1.972 | -1.299 |
| H9 | -1.211 | 1.972 | -1.299 |
| H10 | -1.211 | -1.972 | -1.299 |
| H11 | 1.211 | -1.972 | -1.299 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3683 | 2.3683 | 1.4950 | 1.4950 | 3.2201 | 3.2201 | 3.2002 | 3.2002 | 3.2002 | 3.2002 | Si2 | 2.3683 | 3.9082 | 3.1934 | 3.1934 | 1.4920 | 5.2059 | 1.4925 | 1.4925 | 4.2006 | 4.2006 | Si3 | 2.3683 | 3.9082 | 3.1934 | 3.1934 | 5.2059 | 1.4920 | 4.2006 | 4.2006 | 1.4925 | 1.4925 | H4 | 1.4950 | 3.1934 | 3.1934 | 2.4175 | 3.6699 | 3.6699 | 3.6655 | 4.3923 | 4.3923 | 3.6655 | H5 | 1.4950 | 3.1934 | 3.1934 | 2.4175 | 3.6699 | 3.6699 | 4.3923 | 3.6655 | 3.6655 | 4.3923 | H6 | 3.2201 | 1.4920 | 5.2059 | 3.6699 | 3.6699 | 6.3649 | 2.4259 | 2.4259 | 5.5673 | 5.5673 | H7 | 3.2201 | 5.2059 | 1.4920 | 3.6699 | 3.6699 | 6.3649 | 5.5673 | 5.5673 | 2.4259 | 2.4259 | H8 | 3.2002 | 1.4925 | 4.2006 | 3.6655 | 4.3923 | 2.4259 | 5.5673 | 2.4226 | 4.6294 | 3.9450 | H9 | 3.2002 | 1.4925 | 4.2006 | 4.3923 | 3.6655 | 2.4259 | 5.5673 | 2.4226 | 3.9450 | 4.6294 | H10 | 3.2002 | 4.2006 | 1.4925 | 4.3923 | 3.6655 | 5.5673 | 2.4259 | 4.6294 | 3.9450 | 2.4226 | H11 | 3.2002 | 4.2006 | 1.4925 | 3.6655 | 4.3923 | 5.5673 | 2.4259 | 3.9450 | 4.6294 | 2.4226 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.012 | S1 | S2 | H8 | 109.886 | |
| S1 | S2 | H9 | 109.886 | S1 | S3 | H7 | 111.012 | |
| S1 | S3 | H10 | 109.886 | S1 | S3 | H11 | 109.886 | |
| S2 | S1 | S3 | 111.199 | S2 | S1 | H4 | 109.418 | |
| S2 | S1 | H5 | 109.418 | S3 | S1 | H4 | 109.418 | |
| S3 | S1 | H5 | 109.418 | H4 | S1 | H5 | 107.907 | |
| H6 | S2 | H8 | 108.750 | H6 | S2 | H9 | 108.750 | |
| H7 | S3 | H10 | 108.750 | H7 | S3 | H11 | 108.750 | |
| H8 | S2 | H9 | 108.504 | H10 | S3 | H11 | 108.504 |