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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 | -871.841821 |
| Energy at 298.15K | -871.849420 |
| HF Energy | -871.439548 |
| Nuclear repulsion energy | 191.060800 |
| 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 | 2222 | 2153 | 129.84 | |||
| 2 | A1 | 2213 | 2143 | 28.54 | |||
| 3 | A1 | 2193 | 2125 | 73.25 | |||
| 4 | A1 | 951 | 922 | 73.37 | |||
| 5 | A1 | 931 | 902 | 2.39 | |||
| 6 | A1 | 891 | 863 | 197.86 | |||
| 7 | A1 | 567 | 550 | 6.69 | |||
| 8 | A1 | 388 | 376 | 0.59 | |||
| 9 | A1 | 94 | 91 | 1.49 | |||
| 10 | A2 | 2218 | 2148 | 0.00 | |||
| 11 | A2 | 945 | 916 | 0.00 | |||
| 12 | A2 | 709 | 686 | 0.00 | |||
| 13 | A2 | 422 | 408 | 0.00 | |||
| 14 | A2 | 71 | 69 | 0.00 | |||
| 15 | B1 | 2223 | 2153 | 251.94 | |||
| 16 | B1 | 2201 | 2132 | 20.02 | |||
| 17 | B1 | 950 | 920 | 77.50 | |||
| 18 | B1 | 598 | 579 | 9.68 | |||
| 19 | B1 | 313 | 303 | 22.31 | |||
| 20 | B1 | 92 | 90 | 0.06 | |||
| 21 | B2 | 2220 | 2151 | 96.82 | |||
| 22 | B2 | 2208 | 2139 | 85.94 | |||
| 23 | B2 | 944 | 915 | 39.09 | |||
| 24 | B2 | 879 | 851 | 313.55 | |||
| 25 | B2 | 718 | 696 | 301.24 | |||
| 26 | B2 | 464 | 449 | 8.87 | |||
| 27 | B2 | 435 | 422 | 19.57 |
| A | B | C |
|---|---|---|
| 0.29659 | 0.06582 | 0.05712 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.922 |
| Si2 | 0.000 | 1.944 | -0.432 |
| Si3 | 0.000 | -1.944 | -0.432 |
| H4 | 1.213 | 0.000 | 1.800 |
| H5 | -1.213 | 0.000 | 1.800 |
| H6 | 0.000 | 3.184 | 0.403 |
| H7 | 0.000 | -3.184 | 0.403 |
| H8 | 1.214 | 1.950 | -1.305 |
| H9 | -1.214 | 1.950 | -1.305 |
| H10 | -1.214 | -1.950 | -1.305 |
| H11 | 1.214 | -1.950 | -1.305 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3688 | 2.3688 | 1.4981 | 1.4981 | 3.2263 | 3.2263 | 3.1993 | 3.1993 | 3.1993 | 3.1993 | Si2 | 2.3688 | 3.8879 | 3.1991 | 3.1991 | 1.4950 | 5.1957 | 1.4956 | 1.4956 | 4.1711 | 4.1711 | Si3 | 2.3688 | 3.8879 | 3.1991 | 3.1991 | 5.1957 | 1.4950 | 4.1711 | 4.1711 | 1.4956 | 1.4956 | H4 | 1.4981 | 3.1991 | 3.1991 | 2.4268 | 3.6832 | 3.6832 | 3.6670 | 4.3977 | 4.3977 | 3.6670 | H5 | 1.4981 | 3.1991 | 3.1991 | 2.4268 | 3.6832 | 3.6832 | 4.3977 | 3.6670 | 3.6670 | 4.3977 | H6 | 3.2263 | 1.4950 | 5.1957 | 3.6832 | 3.6832 | 6.3686 | 2.4321 | 2.4321 | 5.5453 | 5.5453 | H7 | 3.2263 | 5.1957 | 1.4950 | 3.6832 | 3.6832 | 6.3686 | 5.5453 | 5.5453 | 2.4321 | 2.4321 | H8 | 3.1993 | 1.4956 | 4.1711 | 3.6670 | 4.3977 | 2.4321 | 5.5453 | 2.4283 | 4.5938 | 3.8996 | H9 | 3.1993 | 1.4956 | 4.1711 | 4.3977 | 3.6670 | 2.4321 | 5.5453 | 2.4283 | 3.8996 | 4.5938 | H10 | 3.1993 | 4.1711 | 1.4956 | 4.3977 | 3.6670 | 5.5453 | 2.4321 | 4.5938 | 3.8996 | 2.4283 | H11 | 3.1993 | 4.1711 | 1.4956 | 3.6670 | 4.3977 | 5.5453 | 2.4321 | 3.8996 | 4.5938 | 2.4283 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.216 | S1 | S2 | H8 | 109.687 | |
| S1 | S2 | H9 | 109.687 | S1 | S3 | H7 | 111.216 | |
| S1 | S3 | H10 | 109.687 | S1 | S3 | H11 | 109.687 | |
| S2 | S1 | S3 | 110.299 | S2 | S1 | H4 | 109.582 | |
| S2 | S1 | H5 | 109.582 | S3 | S1 | H4 | 109.582 | |
| S3 | S1 | H5 | 109.582 | H4 | S1 | H5 | 108.181 | |
| H6 | S2 | H8 | 108.829 | H6 | S2 | H9 | 108.829 | |
| H7 | S3 | H10 | 108.829 | H7 | S3 | H11 | 108.829 | |
| H8 | S2 | H9 | 108.542 | H10 | S3 | H11 | 108.542 |