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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -409.014357 |
| Energy at 298.15K | -409.024096 |
| HF Energy | -408.386036 |
| Nuclear repulsion energy | 174.955450 |
| 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 | 3209 | 2990 | 40.56 | |||
| 2 | A1 | 3119 | 2906 | 4.31 | |||
| 3 | A1 | 2285 | 2129 | 196.69 | |||
| 4 | A1 | 1520 | 1416 | 13.43 | |||
| 5 | A1 | 1363 | 1270 | 7.92 | |||
| 6 | A1 | 914 | 851 | 58.81 | |||
| 7 | A1 | 635 | 591 | 2.42 | |||
| 8 | A1 | 241 | 225 | 3.50 | |||
| 9 | A2 | 3214 | 2994 | 0.00 | |||
| 10 | A2 | 1499 | 1396 | 0.00 | |||
| 11 | A2 | 711 | 662 | 0.00 | |||
| 12 | A2 | 142 | 133 | 0.00 | |||
| 13 | E | 3214 | 2994 | 22.97 | |||
| 13 | E | 3214 | 2994 | 22.97 | |||
| 14 | E | 3208 | 2988 | 2.52 | |||
| 14 | E | 3208 | 2988 | 2.52 | |||
| 15 | E | 3119 | 2906 | 12.33 | |||
| 15 | E | 3119 | 2906 | 12.33 | |||
| 16 | E | 1511 | 1408 | 5.33 | |||
| 16 | E | 1511 | 1408 | 5.33 | |||
| 17 | E | 1503 | 1400 | 0.06 | |||
| 17 | E | 1503 | 1400 | 0.06 | |||
| 18 | E | 1354 | 1261 | 38.12 | |||
| 18 | E | 1354 | 1261 | 38.12 | |||
| 19 | E | 956 | 890 | 183.23 | |||
| 19 | E | 956 | 890 | 183.24 | |||
| 20 | E | 887 | 826 | 10.51 | |||
| 20 | E | 887 | 826 | 10.50 | |||
| 21 | E | 732 | 682 | 14.30 | |||
| 21 | E | 732 | 682 | 14.30 | |||
| 22 | E | 641 | 597 | 14.22 | |||
| 22 | E | 641 | 597 | 14.22 | |||
| 23 | E | 202 | 188 | 1.52 | |||
| 23 | E | 202 | 188 | 1.52 | |||
| 24 | E | 167 | 156 | 0.00 | |||
| 24 | E | 167 | 156 | 0.00 |
| A | B | C |
|---|---|---|
| 0.17659 | 0.17659 | 0.10433 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.327 |
| H2 | 0.000 | 0.000 | 1.837 |
| C3 | 0.000 | 1.547 | -0.200 |
| C4 | 1.340 | -0.774 | -0.200 |
| C5 | -1.340 | -0.774 | -0.200 |
| H6 | 0.000 | 1.560 | -1.241 |
| H7 | 1.351 | -0.780 | -1.241 |
| H8 | -1.351 | -0.780 | -1.241 |
| H9 | -0.853 | 2.045 | 0.150 |
| H10 | 0.853 | 2.045 | 0.150 |
| H11 | 2.198 | -0.284 | 0.150 |
| H12 | 1.345 | -1.761 | 0.150 |
| H13 | -1.345 | -1.761 | 0.150 |
| H14 | -2.198 | -0.284 | 0.150 |
| Si1 | H2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5095 | 1.6344 | 1.6344 | 1.6344 | 2.2122 | 2.2122 | 2.2122 | 2.2230 | 2.2230 | 2.2230 | 2.2230 | 2.2230 | 2.2230 | H2 | 1.5095 | 2.5575 | 2.5575 | 2.5575 | 3.4506 | 3.4506 | 3.4506 | 2.7848 | 2.7848 | 2.7848 | 2.7848 | 2.7848 | 2.7848 | C3 | 1.6344 | 2.5575 | 2.6797 | 2.6797 | 1.0412 | 2.8856 | 2.8856 | 1.0478 | 1.0478 | 2.8819 | 3.5883 | 3.5883 | 2.8819 | C4 | 1.6344 | 2.5575 | 2.6797 | 2.6797 | 2.8856 | 1.0412 | 2.8856 | 3.5883 | 2.8819 | 1.0478 | 1.0478 | 2.8819 | 3.5883 | C5 | 1.6344 | 2.5575 | 2.6797 | 2.6797 | 2.8856 | 2.8856 | 1.0412 | 2.8819 | 3.5883 | 3.5883 | 2.8819 | 1.0478 | 1.0478 | H6 | 2.2122 | 3.4506 | 1.0412 | 2.8856 | 2.8856 | 2.7029 | 2.7029 | 1.7021 | 1.7021 | 3.1886 | 3.8441 | 3.8441 | 3.1886 | H7 | 2.2122 | 3.4506 | 2.8856 | 1.0412 | 2.8856 | 2.7029 | 2.7029 | 3.8441 | 3.1886 | 1.7021 | 1.7021 | 3.1886 | 3.8441 | H8 | 2.2122 | 3.4506 | 2.8856 | 2.8856 | 1.0412 | 2.7029 | 2.7029 | 3.1886 | 3.8441 | 3.8441 | 3.1886 | 1.7021 | 1.7021 | H9 | 2.2230 | 2.7848 | 1.0478 | 3.5883 | 2.8819 | 1.7021 | 3.8441 | 3.1886 | 1.7056 | 3.8381 | 4.3953 | 3.8381 | 2.6897 | H10 | 2.2230 | 2.7848 | 1.0478 | 2.8819 | 3.5883 | 1.7021 | 3.1886 | 3.8441 | 1.7056 | 2.6897 | 3.8381 | 4.3953 | 3.8381 | H11 | 2.2230 | 2.7848 | 2.8819 | 1.0478 | 3.5883 | 3.1886 | 1.7021 | 3.8441 | 3.8381 | 2.6897 | 1.7056 | 3.8381 | 4.3953 | H12 | 2.2230 | 2.7848 | 3.5883 | 1.0478 | 2.8819 | 3.8441 | 1.7021 | 3.1886 | 4.3953 | 3.8381 | 1.7056 | 2.6897 | 3.8381 | H13 | 2.2230 | 2.7848 | 3.5883 | 2.8819 | 1.0478 | 3.8441 | 3.1886 | 1.7021 | 3.8381 | 4.3953 | 3.8381 | 2.6897 | 1.7056 | H14 | 2.2230 | 2.7848 | 2.8819 | 3.5883 | 1.0478 | 3.1886 | 3.8441 | 1.7021 | 2.6897 | 3.8381 | 4.3953 | 3.8381 | 1.7056 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C3 | H6 | 109.543 | Si1 | C3 | H9 | 110.023 | |
| Si1 | C3 | H10 | 110.023 | Si1 | C4 | H7 | 109.543 | |
| Si1 | C4 | H11 | 110.023 | Si1 | C4 | H12 | 110.023 | |
| Si1 | C5 | H8 | 109.543 | Si1 | C5 | H13 | 110.023 | |
| Si1 | C5 | H14 | 110.023 | H2 | Si1 | C3 | 108.807 | |
| H2 | Si1 | C4 | 108.807 | H2 | Si1 | C5 | 108.807 | |
| C3 | Si1 | C4 | 110.127 | C3 | Si1 | C5 | 110.127 | |
| C4 | Si1 | C5 | 110.127 | H6 | C3 | H9 | 109.134 | |
| H6 | C3 | H10 | 109.134 | H7 | C4 | H11 | 109.134 | |
| H7 | C4 | H12 | 109.134 | H8 | C5 | H13 | 109.134 | |
| H8 | C5 | H14 | 109.134 | H9 | C3 | H10 | 108.963 | |
| H11 | C4 | H12 | 108.963 | H13 | C5 | H14 | 108.963 |