| |
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 | C3 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -330.593888 |
| Energy at 298.15K | -330.599827 |
| HF Energy | -330.291057 |
| Nuclear repulsion energy | 62.184504 |
| 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 | 3060 | 2935 | 7.73 | |||
| 2 | A1 | 2237 | 2146 | 60.97 | |||
| 3 | A1 | 1296 | 1244 | 7.12 | |||
| 4 | A1 | 954 | 916 | 233.58 | |||
| 5 | A1 | 697 | 668 | 10.59 | |||
| 6 | A2 | 206 | 198 | 0.00 | |||
| 7 | E | 3153 | 3025 | 9.03 | |||
| 7 | E | 3153 | 3025 | 9.03 | |||
| 8 | E | 2240 | 2149 | 134.87 | |||
| 8 | E | 2240 | 2149 | 134.87 | |||
| 9 | E | 1464 | 1404 | 2.07 | |||
| 9 | E | 1464 | 1404 | 2.07 | |||
| 10 | E | 970 | 930 | 49.41 | |||
| 10 | E | 970 | 930 | 49.41 | |||
| 11 | E | 893 | 857 | 62.17 | |||
| 11 | E | 893 | 857 | 62.17 | |||
| 12 | E | 519 | 498 | 10.67 | |||
| 12 | E | 519 | 498 | 10.67 |
| A | B | C |
|---|---|---|
| 1.84500 | 0.35651 | 0.35651 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.256 |
| Si2 | 0.000 | 0.000 | 0.641 |
| H3 | 0.000 | -1.033 | -1.648 |
| H4 | -0.895 | 0.517 | -1.648 |
| H5 | 0.895 | 0.517 | -1.648 |
| H6 | 0.000 | 1.398 | 1.167 |
| H7 | -1.211 | -0.699 | 1.167 |
| H8 | 1.211 | -0.699 | 1.167 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8972 | 1.1053 | 1.1053 | 1.1053 | 2.7968 | 2.7968 | 2.7968 | Si2 | 1.8972 | 2.5118 | 2.5118 | 2.5118 | 1.4934 | 1.4934 | 1.4934 | H3 | 1.1053 | 2.5118 | 1.7898 | 1.7898 | 3.7193 | 3.0822 | 3.0822 | H4 | 1.1053 | 2.5118 | 1.7898 | 1.7898 | 3.0822 | 3.0822 | 3.7193 | H5 | 1.1053 | 2.5118 | 1.7898 | 1.7898 | 3.0822 | 3.7193 | 3.0822 | H6 | 2.7968 | 1.4934 | 3.7193 | 3.0822 | 3.0822 | 2.4213 | 2.4213 | H7 | 2.7968 | 1.4934 | 3.0822 | 3.0822 | 3.7193 | 2.4213 | 2.4213 | H8 | 2.7968 | 1.4934 | 3.0822 | 3.7193 | 3.0822 | 2.4213 | 2.4213 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.592 | C1 | Si2 | H7 | 110.592 | |
| C1 | Si2 | H8 | 110.592 | Si2 | C1 | H3 | 110.788 | |
| Si2 | C1 | H4 | 110.788 | Si2 | C1 | H5 | 110.788 | |
| H3 | C1 | H4 | 108.123 | H3 | C1 | H5 | 108.123 | |
| H4 | C1 | H5 | 108.123 | H6 | Si2 | H7 | 108.327 | |
| H6 | Si2 | H8 | 108.327 | H7 | Si2 | H8 | 108.327 |
Electronic state