| |
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 | -330.592121 |
| Energy at 298.15K | -330.598064 |
| Nuclear repulsion energy | 62.216349 |
| 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 | 3070 | 2938 | 6.97 | |||
| 2 | A1 | 2245 | 2148 | 61.56 | |||
| 3 | A1 | 1299 | 1242 | 7.94 | |||
| 4 | A1 | 958 | 917 | 237.91 | |||
| 5 | A1 | 699 | 669 | 10.89 | |||
| 6 | A2 | 205 | 196 | 0.00 | |||
| 7 | E | 3166 | 3029 | 7.95 | |||
| 7 | E | 3166 | 3029 | 7.95 | |||
| 8 | E | 2249 | 2151 | 136.29 | |||
| 8 | E | 2249 | 2151 | 136.29 | |||
| 9 | E | 1466 | 1402 | 2.17 | |||
| 9 | E | 1466 | 1402 | 2.17 | |||
| 10 | E | 973 | 931 | 50.99 | |||
| 10 | E | 973 | 931 | 50.99 | |||
| 11 | E | 895 | 856 | 63.27 | |||
| 11 | E | 895 | 856 | 63.27 | |||
| 12 | E | 520 | 497 | 10.81 | |||
| 12 | E | 520 | 497 | 10.81 |
| A | B | C |
|---|---|---|
| 1.84738 | 0.35683 | 0.35683 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.255 |
| Si2 | 0.000 | 0.000 | 0.641 |
| H3 | 0.000 | -1.033 | -1.647 |
| H4 | -0.894 | 0.516 | -1.647 |
| H5 | 0.894 | 0.516 | -1.647 |
| H6 | 0.000 | 1.397 | 1.166 |
| H7 | -1.210 | -0.699 | 1.166 |
| H8 | 1.210 | -0.699 | 1.166 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.8964 | 1.1047 | 1.1047 | 1.1047 | 2.7953 | 2.7953 | 2.7953 | Si2 | 1.8964 | 2.5108 | 2.5108 | 2.5108 | 1.4924 | 1.4924 | 1.4924 | H3 | 1.1047 | 2.5108 | 1.7886 | 1.7886 | 3.7174 | 3.0807 | 3.0807 | H4 | 1.1047 | 2.5108 | 1.7886 | 1.7886 | 3.0807 | 3.0807 | 3.7174 | H5 | 1.1047 | 2.5108 | 1.7886 | 1.7886 | 3.0807 | 3.7174 | 3.0807 | H6 | 2.7953 | 1.4924 | 3.7174 | 3.0807 | 3.0807 | 2.4197 | 2.4197 | H7 | 2.7953 | 1.4924 | 3.0807 | 3.0807 | 3.7174 | 2.4197 | 2.4197 | H8 | 2.7953 | 1.4924 | 3.0807 | 3.7174 | 3.0807 | 2.4197 | 2.4197 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.589 | C1 | Si2 | H7 | 110.589 | |
| C1 | Si2 | H8 | 110.589 | Si2 | C1 | H3 | 110.799 | |
| Si2 | C1 | H4 | 110.799 | Si2 | C1 | H5 | 110.799 | |
| H3 | C1 | H4 | 108.111 | H3 | C1 | H5 | 108.111 | |
| H4 | C1 | H5 | 108.111 | H6 | Si2 | H7 | 108.330 | |
| H6 | Si2 | H8 | 108.330 | H7 | Si2 | H8 | 108.330 |