| |
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 | -330.522428 |
| Energy at 298.15K | -330.517216 |
| HF Energy | -330.271923 |
| Nuclear repulsion energy | 62.423981 |
| 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 | 3066 | 2920 | 6.21 | |||
| 2 | A1 | 2254 | 2146 | 70.29 | |||
| 3 | A1 | 1372 | 1306 | 15.05 | |||
| 4 | A1 | 956 | 910 | 233.08 | |||
| 5 | A1 | 708 | 675 | 7.16 | |||
| 6 | A2 | 197 | 188 | 0.00 | |||
| 7 | E | 3149 | 2999 | 11.56 | |||
| 7 | E | 3149 | 2999 | 11.56 | |||
| 8 | E | 2259 | 2152 | 170.50 | |||
| 8 | E | 2259 | 2152 | 170.50 | |||
| 9 | E | 1515 | 1443 | 4.02 | |||
| 9 | E | 1515 | 1443 | 4.02 | |||
| 10 | E | 968 | 922 | 55.29 | |||
| 10 | E | 968 | 922 | 55.29 | |||
| 11 | E | 925 | 881 | 62.53 | |||
| 11 | E | 925 | 881 | 62.53 | |||
| 12 | E | 531 | 506 | 11.50 | |||
| 12 | E | 531 | 506 | 11.50 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.249 |
| Si2 | 0.000 | 0.000 | 0.638 |
| H3 | 0.000 | -1.023 | -1.644 |
| H4 | -0.886 | 0.512 | -1.644 |
| H5 | 0.886 | 0.512 | -1.644 |
| H6 | 0.000 | 1.398 | 1.164 |
| H7 | -1.211 | -0.699 | 1.164 |
| H8 | 1.211 | -0.699 | 1.164 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8878 | 1.0970 | 1.0970 | 1.0970 | 2.7887 | 2.7887 | 2.7887 | Si2 | 1.8878 | 2.5018 | 2.5018 | 2.5018 | 1.4934 | 1.4934 | 1.4934 | H3 | 1.0970 | 2.5018 | 1.7724 | 1.7724 | 3.7079 | 3.0752 | 3.0752 | H4 | 1.0970 | 2.5018 | 1.7724 | 1.7724 | 3.0752 | 3.0752 | 3.7079 | H5 | 1.0970 | 2.5018 | 1.7724 | 1.7724 | 3.0752 | 3.7079 | 3.0752 | H6 | 2.7887 | 1.4934 | 3.7079 | 3.0752 | 3.0752 | 2.4214 | 2.4214 | H7 | 2.7887 | 1.4934 | 3.0752 | 3.0752 | 3.7079 | 2.4214 | 2.4214 | H8 | 2.7887 | 1.4934 | 3.0752 | 3.7079 | 3.0752 | 2.4214 | 2.4214 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.591 | C1 | Si2 | H7 | 110.591 | |
| C1 | Si2 | H8 | 110.591 | Si2 | C1 | H3 | 111.115 | |
| Si2 | C1 | H4 | 111.115 | Si2 | C1 | H5 | 111.115 | |
| H3 | C1 | H4 | 107.779 | H3 | C1 | H5 | 107.779 | |
| H4 | C1 | H5 | 107.779 | H6 | Si2 | H7 | 108.329 | |
| H6 | Si2 | H8 | 108.329 | H7 | Si2 | H8 | 108.329 |