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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -117.561268 |
| Energy at 298.15K | -117.567682 |
| HF Energy | -117.068808 |
| Nuclear repulsion energy | 75.813776 |
| 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' | 3219 | 3219 | ||||
| 2 | A1' | 1581 | 1581 | ||||
| 3 | A1' | 1245 | 1245 | ||||
| 4 | A1" | 1197 | 1197 | ||||
| 5 | A2' | 1118 | 1118 | ||||
| 6 | A2" | 3314 | 3314 | ||||
| 7 | A2" | 875 | 875 | ||||
| 8 | E' | 3208 | 3208 | ||||
| 8 | E' | 3208 | 3208 | ||||
| 9 | E' | 1527 | 1527 | ||||
| 9 | E' | 1527 | 1527 | ||||
| 10 | E' | 1112 | 1112 | ||||
| 10 | E' | 1112 | 1112 | ||||
| 11 | E' | 917 | 917 | ||||
| 11 | E' | 917 | 917 | ||||
| 12 | E" | 3296 | 3296 | ||||
| 12 | E" | 3296 | 3296 | ||||
| 13 | E" | 1249 | 1249 | ||||
| 13 | E" | 1249 | 1249 | ||||
| 14 | E" | 761 | 761 | ||||
| 14 | E" | 760 | 760 |
| A | B | C |
|---|---|---|
| 0.67397 | 0.67397 | 0.42091 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.870 | 0.000 |
| C2 | 0.753 | -0.435 | 0.000 |
| C3 | -0.753 | -0.435 | 0.000 |
| H4 | 0.000 | 1.456 | 0.908 |
| H5 | 1.261 | -0.728 | 0.908 |
| H6 | -1.261 | -0.728 | 0.908 |
| H7 | 0.000 | 1.456 | -0.908 |
| H8 | 1.261 | -0.728 | -0.908 |
| H9 | -1.261 | -0.728 | -0.908 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5064 | 1.5064 | 1.0810 | 2.2288 | 2.2288 | 1.0810 | 2.2288 | 2.2288 | C2 | 1.5064 | 1.5064 | 2.2288 | 1.0810 | 2.2288 | 2.2288 | 1.0810 | 2.2288 | C3 | 1.5064 | 1.5064 | 2.2288 | 2.2288 | 1.0810 | 2.2288 | 2.2288 | 1.0810 | H4 | 1.0810 | 2.2288 | 2.2288 | 2.5220 | 2.5220 | 1.8164 | 3.1080 | 3.1080 | H5 | 2.2288 | 1.0810 | 2.2288 | 2.5220 | 2.5220 | 3.1080 | 1.8164 | 3.1080 | H6 | 2.2288 | 2.2288 | 1.0810 | 2.5220 | 2.5220 | 3.1080 | 3.1080 | 1.8164 | H7 | 1.0810 | 2.2288 | 2.2288 | 1.8164 | 3.1080 | 3.1080 | 2.5220 | 2.5220 | H8 | 2.2288 | 1.0810 | 2.2288 | 3.1080 | 1.8164 | 3.1080 | 2.5220 | 2.5220 | H9 | 2.2288 | 2.2288 | 1.0810 | 3.1080 | 3.1080 | 1.8164 | 2.5220 | 2.5220 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 118.020 | |
| C1 | C2 | H8 | 118.020 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 118.020 | C1 | C3 | H9 | 118.020 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 118.020 | |
| C2 | C1 | H7 | 118.020 | C2 | C3 | H6 | 118.020 | |
| C2 | C3 | H9 | 118.020 | C3 | C1 | H4 | 118.020 | |
| C3 | C1 | H7 | 118.020 | C3 | C2 | H5 | 118.020 | |
| C3 | C2 | H8 | 118.020 | H4 | C1 | H7 | 114.299 | |
| H5 | C2 | H8 | 114.299 | H6 | C3 | H9 | 114.299 |