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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 | -117.322258 |
| Energy at 298.15K | -117.328678 |
| HF Energy | -117.005513 |
| Nuclear repulsion energy | 74.714111 |
| 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' | 3144 | 3144 | ||||
| 2 | A1' | 1559 | 1559 | ||||
| 3 | A1' | 1199 | 1199 | ||||
| 4 | A1" | 1193 | 1193 | ||||
| 5 | A2' | 1161 | 1161 | ||||
| 6 | A2" | 3233 | 3233 | ||||
| 7 | A2" | 881 | 881 | ||||
| 8 | E' | 3130 | 3130 | ||||
| 8 | E' | 3130 | 3130 | ||||
| 9 | E' | 1533 | 1533 | ||||
| 9 | E' | 1532 | 1532 | ||||
| 10 | E' | 1147 | 1147 | ||||
| 10 | E' | 1147 | 1147 | ||||
| 11 | E' | 874 | 874 | ||||
| 11 | E' | 873 | 873 | ||||
| 12 | E" | 3211 | 3211 | ||||
| 12 | E" | 3210 | 3210 | ||||
| 13 | E" | 1249 | 1249 | ||||
| 13 | E" | 1249 | 1249 | ||||
| 14 | E" | 786 | 786 | ||||
| 14 | E" | 785 | 785 |
| A | B | C |
|---|---|---|
| 0.65431 | 0.65431 | 0.40686 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.885 | 0.000 |
| C2 | 0.766 | -0.442 | 0.000 |
| C3 | -0.766 | -0.442 | 0.000 |
| H4 | 0.000 | 1.481 | 0.914 |
| H5 | 1.283 | -0.741 | 0.914 |
| H6 | -1.283 | -0.741 | 0.914 |
| H7 | 0.000 | 1.481 | -0.914 |
| H8 | 1.283 | -0.741 | -0.914 |
| H9 | -1.283 | -0.741 | -0.914 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5320 | 1.5320 | 1.0913 | 2.2631 | 2.2631 | 1.0913 | 2.2631 | 2.2631 | C2 | 1.5320 | 1.5320 | 2.2631 | 1.0913 | 2.2631 | 2.2631 | 1.0913 | 2.2631 | C3 | 1.5320 | 1.5320 | 2.2631 | 2.2631 | 1.0913 | 2.2631 | 2.2631 | 1.0913 | H4 | 1.0913 | 2.2631 | 2.2631 | 2.5657 | 2.5657 | 1.8272 | 3.1499 | 3.1499 | H5 | 2.2631 | 1.0913 | 2.2631 | 2.5657 | 2.5657 | 3.1499 | 1.8272 | 3.1499 | H6 | 2.2631 | 2.2631 | 1.0913 | 2.5657 | 2.5657 | 3.1499 | 3.1499 | 1.8272 | H7 | 1.0913 | 2.2631 | 2.2631 | 1.8272 | 3.1499 | 3.1499 | 2.5657 | 2.5657 | H8 | 2.2631 | 1.0913 | 2.2631 | 3.1499 | 1.8272 | 3.1499 | 2.5657 | 2.5657 | H9 | 2.2631 | 2.2631 | 1.0913 | 3.1499 | 3.1499 | 1.8272 | 2.5657 | 2.5657 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 118.271 | |
| C1 | C2 | H8 | 118.271 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 118.271 | C1 | C3 | H9 | 118.271 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 118.271 | |
| C2 | C1 | H7 | 118.271 | C2 | C3 | H6 | 118.271 | |
| C2 | C3 | H9 | 118.271 | C3 | C1 | H4 | 118.271 | |
| C3 | C1 | H7 | 118.271 | C3 | C2 | H5 | 118.271 | |
| C3 | C2 | H8 | 118.271 | H4 | C1 | H7 | 113.690 | |
| H5 | C2 | H8 | 113.690 | H6 | C3 | H9 | 113.690 |