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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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -117.588800 |
| Energy at 298.15K | -117.595188 |
| HF Energy | -117.087531 |
| Nuclear repulsion energy | 75.388853 |
| 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' | 3156 | 3061 | ||||
| 2 | A1' | 1536 | 1489 | ||||
| 3 | A1' | 1220 | 1183 | ||||
| 4 | A1" | 1174 | 1138 | ||||
| 5 | A2' | 1093 | 1059 | ||||
| 6 | A2" | 3254 | 3155 | ||||
| 7 | A2" | 865 | 839 | ||||
| 8 | E' | 3146 | 3051 | ||||
| 8 | E' | 3146 | 3051 | ||||
| 9 | E' | 1484 | 1439 | ||||
| 9 | E' | 1484 | 1439 | ||||
| 10 | E' | 1085 | 1053 | ||||
| 10 | E' | 1085 | 1053 | ||||
| 11 | E' | 896 | 869 | ||||
| 11 | E' | 896 | 869 | ||||
| 12 | E" | 3233 | 3135 | ||||
| 12 | E" | 3233 | 3135 | ||||
| 13 | E" | 1227 | 1190 | ||||
| 13 | E" | 1227 | 1190 | ||||
| 14 | E" | 754 | 731 | ||||
| 14 | E" | 754 | 731 |
| A | B | C |
|---|---|---|
| 0.66621 | 0.66621 | 0.41658 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.875 | 0.000 |
| C2 | 0.758 | -0.438 | 0.000 |
| C3 | -0.758 | -0.438 | 0.000 |
| H4 | 0.000 | 1.460 | 0.916 |
| H5 | 1.265 | -0.730 | 0.916 |
| H6 | -1.265 | -0.730 | 0.916 |
| H7 | 0.000 | 1.460 | -0.916 |
| H8 | 1.265 | -0.730 | -0.916 |
| H9 | -1.265 | -0.730 | -0.916 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5157 | 1.5157 | 1.0868 | 2.2395 | 2.2395 | 1.0868 | 2.2395 | 2.2395 | C2 | 1.5157 | 1.5157 | 2.2395 | 1.0868 | 2.2395 | 2.2395 | 1.0868 | 2.2395 | C3 | 1.5157 | 1.5157 | 2.2395 | 2.2395 | 1.0868 | 2.2395 | 2.2395 | 1.0868 | H4 | 1.0868 | 2.2395 | 2.2395 | 2.5295 | 2.5295 | 1.8314 | 3.1229 | 3.1229 | H5 | 2.2395 | 1.0868 | 2.2395 | 2.5295 | 2.5295 | 3.1229 | 1.8314 | 3.1229 | H6 | 2.2395 | 2.2395 | 1.0868 | 2.5295 | 2.5295 | 3.1229 | 3.1229 | 1.8314 | H7 | 1.0868 | 2.2395 | 2.2395 | 1.8314 | 3.1229 | 3.1229 | 2.5295 | 2.5295 | H8 | 2.2395 | 1.0868 | 2.2395 | 3.1229 | 1.8314 | 3.1229 | 2.5295 | 2.5295 | H9 | 2.2395 | 2.2395 | 1.0868 | 3.1229 | 3.1229 | 1.8314 | 2.5295 | 2.5295 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 117.802 | |
| C1 | C2 | H8 | 117.802 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 117.802 | C1 | C3 | H9 | 117.802 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 117.802 | |
| C2 | C1 | H7 | 117.802 | C2 | C3 | H6 | 117.802 | |
| C2 | C3 | H9 | 117.802 | C3 | C1 | H4 | 117.802 | |
| C3 | C1 | H7 | 117.802 | C3 | C2 | H5 | 117.802 | |
| C3 | C2 | H8 | 117.802 | H4 | C1 | H7 | 114.827 | |
| H5 | C2 | H8 | 114.827 | H6 | C3 | H9 | 114.827 |