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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 | -872.119229 |
| Energy at 298.15K | -872.127008 |
| HF Energy | -871.482022 |
| Nuclear repulsion energy | 193.316184 |
| 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 | 2260 | 2143 | 126.39 | |||
| 2 | A1 | 2248 | 2132 | 23.12 | |||
| 3 | A1 | 2230 | 2115 | 76.13 | |||
| 4 | A1 | 979 | 928 | 76.12 | |||
| 5 | A1 | 954 | 905 | 0.67 | |||
| 6 | A1 | 914 | 867 | 200.50 | |||
| 7 | A1 | 580 | 550 | 6.42 | |||
| 8 | A1 | 402 | 381 | 0.61 | |||
| 9 | A1 | 95 | 90 | 1.48 | |||
| 10 | A2 | 2255 | 2138 | 0.00 | |||
| 11 | A2 | 971 | 920 | 0.00 | |||
| 12 | A2 | 721 | 684 | 0.00 | |||
| 13 | A2 | 424 | 402 | 0.00 | |||
| 14 | A2 | 94 | 89 | 0.00 | |||
| 15 | B1 | 2260 | 2143 | 243.48 | |||
| 16 | B1 | 2240 | 2124 | 20.30 | |||
| 17 | B1 | 975 | 925 | 78.27 | |||
| 18 | B1 | 609 | 577 | 9.55 | |||
| 19 | B1 | 323 | 306 | 22.05 | |||
| 20 | B1 | 110 | 104 | 0.09 | |||
| 21 | B2 | 2258 | 2141 | 92.47 | |||
| 22 | B2 | 2243 | 2127 | 86.54 | |||
| 23 | B2 | 971 | 921 | 37.18 | |||
| 24 | B2 | 901 | 854 | 325.01 | |||
| 25 | B2 | 734 | 696 | 281.24 | |||
| 26 | B2 | 477 | 453 | 7.07 | |||
| 27 | B2 | 442 | 419 | 23.26 |
| A | B | C |
|---|---|---|
| 0.30292 | 0.06753 | 0.05857 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.912 |
| Si2 | 0.000 | 1.919 | -0.427 |
| Si3 | 0.000 | -1.919 | -0.427 |
| H4 | 1.201 | 0.000 | 1.783 |
| H5 | -1.201 | 0.000 | 1.783 |
| H6 | 0.000 | 3.150 | 0.395 |
| H7 | 0.000 | -3.150 | 0.395 |
| H8 | 1.202 | 1.925 | -1.293 |
| H9 | -1.202 | 1.925 | -1.293 |
| H10 | -1.202 | -1.925 | -1.293 |
| H11 | 1.202 | -1.925 | -1.293 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3396 | 2.3396 | 1.4836 | 1.4836 | 3.1922 | 3.1922 | 3.1640 | 3.1640 | 3.1640 | 3.1640 | Si2 | 2.3396 | 3.8373 | 3.1634 | 3.1634 | 1.4806 | 5.1350 | 1.4812 | 1.4812 | 4.1192 | 4.1192 | Si3 | 2.3396 | 3.8373 | 3.1634 | 3.1634 | 5.1350 | 1.4806 | 4.1192 | 4.1192 | 1.4812 | 1.4812 | H4 | 1.4836 | 3.1634 | 3.1634 | 2.4024 | 3.6458 | 3.6458 | 3.6284 | 4.3519 | 4.3519 | 3.6284 | H5 | 1.4836 | 3.1634 | 3.1634 | 2.4024 | 3.6458 | 3.6458 | 4.3519 | 3.6284 | 3.6284 | 4.3519 | H6 | 3.1922 | 1.4806 | 5.1350 | 3.6458 | 3.6458 | 6.3002 | 2.4070 | 2.4070 | 5.4818 | 5.4818 | H7 | 3.1922 | 5.1350 | 1.4806 | 3.6458 | 3.6458 | 6.3002 | 5.4818 | 5.4818 | 2.4070 | 2.4070 | H8 | 3.1640 | 1.4812 | 4.1192 | 3.6284 | 4.3519 | 2.4070 | 5.4818 | 2.4035 | 4.5388 | 3.8502 | H9 | 3.1640 | 1.4812 | 4.1192 | 4.3519 | 3.6284 | 2.4070 | 5.4818 | 2.4035 | 3.8502 | 4.5388 | H10 | 3.1640 | 4.1192 | 1.4812 | 4.3519 | 3.6284 | 5.4818 | 2.4070 | 4.5388 | 3.8502 | 2.4035 | H11 | 3.1640 | 4.1192 | 1.4812 | 3.6284 | 4.3519 | 5.4818 | 2.4070 | 3.8502 | 4.5388 | 2.4035 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.364 | S1 | S2 | H8 | 109.761 | |
| S1 | S2 | H9 | 109.761 | S1 | S3 | H7 | 111.364 | |
| S1 | S3 | H10 | 109.761 | S1 | S3 | H11 | 109.761 | |
| S2 | S1 | S3 | 110.181 | S2 | S1 | H4 | 109.627 | |
| S2 | S1 | H5 | 109.627 | S3 | S1 | H4 | 109.627 | |
| S3 | S1 | H5 | 109.627 | H4 | S1 | H5 | 108.118 | |
| H6 | S2 | H8 | 108.719 | H6 | S2 | H9 | 108.719 | |
| H7 | S3 | H10 | 108.719 | H7 | S3 | H11 | 108.719 | |
| H8 | S2 | H9 | 108.458 | H10 | S3 | H11 | 108.458 |