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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.851086 |
| Energy at 298.15K | -871.858686 |
| HF Energy | -871.440333 |
| Nuclear repulsion energy | 191.121592 |
| 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 | 2220 | 2220 | ||||
| 2 | A1 | 2209 | 2209 | ||||
| 3 | A1 | 2190 | 2190 | ||||
| 4 | A1 | 947 | 947 | ||||
| 5 | A1 | 925 | 925 | ||||
| 6 | A1 | 883 | 883 | ||||
| 7 | A1 | 563 | 563 | ||||
| 8 | A1 | 386 | 386 | ||||
| 9 | A1 | 92 | 92 | ||||
| 10 | A2 | 2216 | 2216 | ||||
| 11 | A2 | 942 | 942 | ||||
| 12 | A2 | 707 | 707 | ||||
| 13 | A2 | 417 | 417 | ||||
| 14 | A2 | 77 | 77 | ||||
| 15 | B1 | 2222 | 2222 | ||||
| 16 | B1 | 2200 | 2200 | ||||
| 17 | B1 | 947 | 947 | ||||
| 18 | B1 | 594 | 594 | ||||
| 19 | B1 | 318 | 318 | ||||
| 20 | B1 | 98 | 98 | ||||
| 21 | B2 | 2219 | 2219 | ||||
| 22 | B2 | 2205 | 2205 | ||||
| 23 | B2 | 940 | 940 | ||||
| 24 | B2 | 871 | 871 | ||||
| 25 | B2 | 712 | 712 | ||||
| 26 | B2 | 462 | 462 | ||||
| 27 | B2 | 431 | 431 |
| A | B | C |
|---|---|---|
| 0.29639 | 0.06591 | 0.05718 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.922 |
| Si2 | 0.000 | 1.942 | -0.432 |
| Si3 | 0.000 | -1.942 | -0.432 |
| H4 | 1.214 | 0.000 | 1.800 |
| H5 | -1.214 | 0.000 | 1.800 |
| H6 | 0.000 | 3.184 | 0.401 |
| H7 | 0.000 | -3.184 | 0.401 |
| H8 | 1.214 | 1.947 | -1.305 |
| H9 | -1.214 | 1.947 | -1.305 |
| H10 | -1.214 | -1.947 | -1.305 |
| H11 | 1.214 | -1.947 | -1.305 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3680 | 2.3680 | 1.4984 | 1.4984 | 3.2264 | 3.2264 | 3.1984 | 3.1984 | 3.1984 | 3.1984 | Si2 | 2.3680 | 3.8849 | 3.1986 | 3.1986 | 1.4951 | 5.1937 | 1.4956 | 1.4956 | 4.1675 | 4.1675 | Si3 | 2.3680 | 3.8849 | 3.1986 | 3.1986 | 5.1937 | 1.4951 | 4.1675 | 4.1675 | 1.4956 | 1.4956 | H4 | 1.4984 | 3.1986 | 3.1986 | 2.4283 | 3.6837 | 3.6837 | 3.6659 | 4.3972 | 4.3972 | 3.6659 | H5 | 1.4984 | 3.1986 | 3.1986 | 2.4283 | 3.6837 | 3.6837 | 4.3972 | 3.6659 | 3.6659 | 4.3972 | H6 | 3.2264 | 1.4951 | 5.1937 | 3.6837 | 3.6837 | 6.3679 | 2.4321 | 2.4321 | 5.5424 | 5.5424 | H7 | 3.2264 | 5.1937 | 1.4951 | 3.6837 | 3.6837 | 6.3679 | 5.5424 | 5.5424 | 2.4321 | 2.4321 | H8 | 3.1984 | 1.4956 | 4.1675 | 3.6659 | 4.3972 | 2.4321 | 5.5424 | 2.4281 | 4.5898 | 3.8949 | H9 | 3.1984 | 1.4956 | 4.1675 | 4.3972 | 3.6659 | 2.4321 | 5.5424 | 2.4281 | 3.8949 | 4.5898 | H10 | 3.1984 | 4.1675 | 1.4956 | 4.3972 | 3.6659 | 5.5424 | 2.4321 | 4.5898 | 3.8949 | 2.4281 | H11 | 3.1984 | 4.1675 | 1.4956 | 3.6659 | 4.3972 | 5.5424 | 2.4321 | 3.8949 | 4.5898 | 2.4281 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.252 | S1 | S2 | H8 | 109.678 | |
| S1 | S2 | H9 | 109.678 | S1 | S3 | H7 | 111.252 | |
| S1 | S3 | H10 | 109.678 | S1 | S3 | H11 | 109.678 | |
| S2 | S1 | S3 | 110.230 | S2 | S1 | H4 | 109.582 | |
| S2 | S1 | H5 | 109.582 | S3 | S1 | H4 | 109.582 | |
| S3 | S1 | H5 | 109.582 | H4 | S1 | H5 | 108.250 | |
| H6 | S2 | H8 | 108.823 | H6 | S2 | H9 | 108.823 | |
| H7 | S3 | H10 | 108.823 | H7 | S3 | H11 | 108.823 | |
| H8 | S2 | H9 | 108.534 | H10 | S3 | H11 | 108.534 |