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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 | -871.877931 |
| Energy at 298.15K | -871.885819 |
| HF Energy | -871.488811 |
| Nuclear repulsion energy | 192.613909 |
| 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 | 2298 | 2298 | 130.71 | |||
| 2 | A1 | 2293 | 2293 | 51.33 | |||
| 3 | A1 | 2271 | 2271 | 79.41 | |||
| 4 | A1 | 1002 | 1002 | 80.71 | |||
| 5 | A1 | 980 | 980 | 10.70 | |||
| 6 | A1 | 943 | 943 | 216.70 | |||
| 7 | A1 | 593 | 593 | 7.85 | |||
| 8 | A1 | 399 | 399 | 0.67 | |||
| 9 | A1 | 99 | 99 | 1.63 | |||
| 10 | A2 | 2292 | 2292 | 0.00 | |||
| 11 | A2 | 993 | 993 | 0.00 | |||
| 12 | A2 | 739 | 739 | 0.00 | |||
| 13 | A2 | 437 | 437 | 0.00 | |||
| 14 | A2 | 89 | 89 | 0.00 | |||
| 15 | B1 | 2298 | 2298 | 279.94 | |||
| 16 | B1 | 2276 | 2276 | 25.35 | |||
| 17 | B1 | 996 | 996 | 91.14 | |||
| 18 | B1 | 625 | 625 | 10.55 | |||
| 19 | B1 | 332 | 332 | 24.38 | |||
| 20 | B1 | 104 | 104 | 0.08 | |||
| 21 | B2 | 2296 | 2296 | 118.41 | |||
| 22 | B2 | 2288 | 2288 | 81.66 | |||
| 23 | B2 | 993 | 993 | 40.01 | |||
| 24 | B2 | 933 | 933 | 360.20 | |||
| 25 | B2 | 761 | 761 | 319.82 | |||
| 26 | B2 | 480 | 480 | 10.86 | |||
| 27 | B2 | 455 | 455 | 19.80 |
| A | B | C |
|---|---|---|
| 0.30807 | 0.06609 | 0.05764 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.901 |
| Si2 | 0.000 | 1.941 | -0.423 |
| Si3 | 0.000 | -1.941 | -0.423 |
| H4 | 1.196 | 0.000 | 1.771 |
| H5 | -1.196 | 0.000 | 1.771 |
| H6 | 0.000 | 3.154 | 0.418 |
| H7 | 0.000 | -3.154 | 0.418 |
| H8 | 1.198 | 1.964 | -1.285 |
| H9 | -1.198 | 1.964 | -1.285 |
| H10 | -1.198 | -1.964 | -1.285 |
| H11 | 1.198 | -1.964 | -1.285 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3496 | 2.3496 | 1.4789 | 1.4789 | 3.1906 | 3.1906 | 3.1737 | 3.1737 | 3.1737 | 3.1737 | Si2 | 2.3496 | 3.8821 | 3.1643 | 3.1643 | 1.4757 | 5.1638 | 1.4763 | 1.4763 | 4.1746 | 4.1746 | Si3 | 2.3496 | 3.8821 | 3.1643 | 3.1643 | 5.1638 | 1.4757 | 4.1746 | 4.1746 | 1.4763 | 1.4763 | H4 | 1.4789 | 3.1643 | 3.1643 | 2.3913 | 3.6344 | 3.6344 | 3.6333 | 4.3509 | 4.3509 | 3.6333 | H5 | 1.4789 | 3.1643 | 3.1643 | 2.3913 | 3.6344 | 3.6344 | 4.3509 | 3.6333 | 3.6333 | 4.3509 | H6 | 3.1906 | 1.4757 | 5.1638 | 3.6344 | 3.6344 | 6.3077 | 2.3982 | 2.3982 | 5.5251 | 5.5251 | H7 | 3.1906 | 5.1638 | 1.4757 | 3.6344 | 3.6344 | 6.3077 | 5.5251 | 5.5251 | 2.3982 | 2.3982 | H8 | 3.1737 | 1.4763 | 4.1746 | 3.6333 | 4.3509 | 2.3982 | 5.5251 | 2.3960 | 4.6009 | 3.9278 | H9 | 3.1737 | 1.4763 | 4.1746 | 4.3509 | 3.6333 | 2.3982 | 5.5251 | 2.3960 | 3.9278 | 4.6009 | H10 | 3.1737 | 4.1746 | 1.4763 | 4.3509 | 3.6333 | 5.5251 | 2.3982 | 4.6009 | 3.9278 | 2.3960 | H11 | 3.1737 | 4.1746 | 1.4763 | 3.6333 | 4.3509 | 5.5251 | 2.3982 | 3.9278 | 4.6009 | 2.3960 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.972 | S1 | S2 | H8 | 109.995 | |
| S1 | S2 | H9 | 109.995 | S1 | S3 | H7 | 110.972 | |
| S1 | S3 | H10 | 109.995 | S1 | S3 | H11 | 109.995 | |
| S2 | S1 | S3 | 111.405 | S2 | S1 | H4 | 109.369 | |
| S2 | S1 | H5 | 109.369 | S3 | S1 | H4 | 109.369 | |
| S3 | S1 | H5 | 109.369 | H4 | S1 | H5 | 107.891 | |
| H6 | S2 | H8 | 108.668 | H6 | S2 | H9 | 108.668 | |
| H7 | S3 | H10 | 108.668 | H7 | S3 | H11 | 108.668 | |
| H8 | S2 | H9 | 108.485 | H10 | S3 | H11 | 108.485 |