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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 | -871.947126 |
| Energy at 298.15K | -871.954865 |
| HF Energy | -871.489755 |
| Nuclear repulsion energy | 192.512669 |
| 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 | 2243 | 2141 | 118.02 | |||
| 2 | A1 | 2237 | 2135 | 36.19 | |||
| 3 | A1 | 2216 | 2115 | 70.79 | |||
| 4 | A1 | 973 | 928 | 74.19 | |||
| 5 | A1 | 950 | 907 | 4.54 | |||
| 6 | A1 | 913 | 871 | 199.07 | |||
| 7 | A1 | 577 | 551 | 6.63 | |||
| 8 | A1 | 395 | 377 | 0.61 | |||
| 9 | A1 | 96 | 92 | 1.48 | |||
| 10 | A2 | 2238 | 2136 | 0.00 | |||
| 11 | A2 | 964 | 921 | 0.00 | |||
| 12 | A2 | 718 | 685 | 0.00 | |||
| 13 | A2 | 426 | 407 | 0.00 | |||
| 14 | A2 | 87 | 84 | 0.00 | |||
| 15 | B1 | 2243 | 2141 | 239.39 | |||
| 16 | B1 | 2222 | 2121 | 22.88 | |||
| 17 | B1 | 968 | 924 | 80.02 | |||
| 18 | B1 | 607 | 580 | 9.54 | |||
| 19 | B1 | 323 | 308 | 21.64 | |||
| 20 | B1 | 103 | 98 | 0.06 | |||
| 21 | B2 | 2241 | 2139 | 99.78 | |||
| 22 | B2 | 2232 | 2131 | 77.07 | |||
| 23 | B2 | 964 | 921 | 37.59 | |||
| 24 | B2 | 901 | 860 | 327.98 | |||
| 25 | B2 | 735 | 702 | 291.64 | |||
| 26 | B2 | 472 | 451 | 8.30 | |||
| 27 | B2 | 444 | 424 | 19.74 |
| A | B | C |
|---|---|---|
| 0.30418 | 0.06648 | 0.05783 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.908 |
| Si2 | 0.000 | 1.934 | -0.426 |
| Si3 | 0.000 | -1.934 | -0.426 |
| H4 | 1.200 | 0.000 | 1.782 |
| H5 | -1.200 | 0.000 | 1.782 |
| H6 | 0.000 | 3.161 | 0.406 |
| H7 | 0.000 | -3.161 | 0.406 |
| H8 | 1.203 | 1.950 | -1.292 |
| H9 | -1.203 | 1.950 | -1.292 |
| H10 | -1.203 | -1.950 | -1.292 |
| H11 | 1.203 | -1.950 | -1.292 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3498 | 2.3498 | 1.4851 | 1.4851 | 3.2001 | 3.2001 | 3.1765 | 3.1765 | 3.1765 | 3.1765 | Si2 | 2.3498 | 3.8687 | 3.1717 | 3.1717 | 1.4818 | 5.1624 | 1.4824 | 1.4824 | 4.1572 | 4.1572 | Si3 | 2.3498 | 3.8687 | 3.1717 | 3.1717 | 5.1624 | 1.4818 | 4.1572 | 4.1572 | 1.4824 | 1.4824 | H4 | 1.4851 | 3.1717 | 3.1717 | 2.4010 | 3.6502 | 3.6502 | 3.6408 | 4.3624 | 4.3624 | 3.6408 | H5 | 1.4851 | 3.1717 | 3.1717 | 2.4010 | 3.6502 | 3.6502 | 4.3624 | 3.6408 | 3.6408 | 4.3624 | H6 | 3.2001 | 1.4818 | 5.1624 | 3.6502 | 3.6502 | 6.3210 | 2.4080 | 2.4080 | 5.5177 | 5.5177 | H7 | 3.2001 | 5.1624 | 1.4818 | 3.6502 | 3.6502 | 6.3210 | 5.5177 | 5.5177 | 2.4080 | 2.4080 | H8 | 3.1765 | 1.4824 | 4.1572 | 3.6408 | 4.3624 | 2.4080 | 5.5177 | 2.4054 | 4.5814 | 3.8991 | H9 | 3.1765 | 1.4824 | 4.1572 | 4.3624 | 3.6408 | 2.4080 | 5.5177 | 2.4054 | 3.8991 | 4.5814 | H10 | 3.1765 | 4.1572 | 1.4824 | 4.3624 | 3.6408 | 5.5177 | 2.4080 | 4.5814 | 3.8991 | 2.4054 | H11 | 3.1765 | 4.1572 | 1.4824 | 3.6408 | 4.3624 | 5.5177 | 2.4080 | 3.8991 | 4.5814 | 2.4054 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.246 | S1 | S2 | H8 | 109.895 | |
| S1 | S2 | H9 | 109.895 | S1 | S3 | H7 | 111.246 | |
| S1 | S3 | H10 | 109.895 | S1 | S3 | H11 | 109.895 | |
| S2 | S1 | S3 | 110.817 | S2 | S1 | H4 | 109.525 | |
| S2 | S1 | H5 | 109.525 | S3 | S1 | H4 | 109.525 | |
| S3 | S1 | H5 | 109.525 | H4 | S1 | H5 | 107.870 | |
| H6 | S2 | H8 | 108.649 | H6 | S2 | H9 | 108.649 | |
| H7 | S3 | H10 | 108.649 | H7 | S3 | H11 | 108.649 | |
| H8 | S2 | H9 | 108.443 | H10 | S3 | H11 | 108.443 |