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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 | -117.519479 |
| Energy at 298.15K | -117.525889 |
| HF Energy | -117.077791 |
| Nuclear repulsion energy | 75.604445 |
| 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' | 3186 | 3186 | 0.00 | |||
| 2 | A1' | 1565 | 1565 | 0.00 | |||
| 3 | A1' | 1242 | 1242 | 0.00 | |||
| 4 | A1" | 1184 | 1184 | 0.00 | |||
| 5 | A2' | 1102 | 1102 | 0.00 | |||
| 6 | A2" | 3279 | 3279 | 35.80 | |||
| 7 | A2" | 870 | 870 | 0.35 | |||
| 8 | E' | 3175 | 3175 | 21.37 | |||
| 8 | E' | 3175 | 3175 | 21.37 | |||
| 9 | E' | 1508 | 1508 | 2.57 | |||
| 9 | E' | 1508 | 1508 | 2.57 | |||
| 10 | E' | 1094 | 1094 | 11.19 | |||
| 10 | E' | 1094 | 1094 | 11.19 | |||
| 11 | E' | 915 | 915 | 22.19 | |||
| 11 | E' | 915 | 915 | 22.19 | |||
| 12 | E" | 3259 | 3259 | 0.00 | |||
| 12 | E" | 3259 | 3259 | 0.00 | |||
| 13 | E" | 1242 | 1242 | 0.00 | |||
| 13 | E" | 1242 | 1242 | 0.00 | |||
| 14 | E" | 766 | 766 | 0.00 | |||
| 14 | E" | 766 | 766 | 0.00 |
| A | B | C |
|---|---|---|
| 0.67021 | 0.67021 | 0.41891 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.872 | 0.000 |
| C2 | 0.755 | -0.436 | 0.000 |
| C3 | -0.755 | -0.436 | 0.000 |
| H4 | 0.000 | 1.458 | 0.912 |
| H5 | 1.263 | -0.729 | 0.912 |
| H6 | -1.263 | -0.729 | 0.912 |
| H7 | 0.000 | 1.458 | -0.912 |
| H8 | 1.263 | -0.729 | -0.912 |
| H9 | -1.263 | -0.729 | -0.912 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5107 | 1.5107 | 1.0842 | 2.2340 | 2.2340 | 1.0842 | 2.2340 | 2.2340 | C2 | 1.5107 | 1.5107 | 2.2340 | 1.0842 | 2.2340 | 2.2340 | 1.0842 | 2.2340 | C3 | 1.5107 | 1.5107 | 2.2340 | 2.2340 | 1.0842 | 2.2340 | 2.2340 | 1.0842 | H4 | 1.0842 | 2.2340 | 2.2340 | 2.5256 | 2.5256 | 1.8244 | 3.1156 | 3.1156 | H5 | 2.2340 | 1.0842 | 2.2340 | 2.5256 | 2.5256 | 3.1156 | 1.8244 | 3.1156 | H6 | 2.2340 | 2.2340 | 1.0842 | 2.5256 | 2.5256 | 3.1156 | 3.1156 | 1.8244 | H7 | 1.0842 | 2.2340 | 2.2340 | 1.8244 | 3.1156 | 3.1156 | 2.5256 | 2.5256 | H8 | 2.2340 | 1.0842 | 2.2340 | 3.1156 | 1.8244 | 3.1156 | 2.5256 | 2.5256 | H9 | 2.2340 | 2.2340 | 1.0842 | 3.1156 | 3.1156 | 1.8244 | 2.5256 | 2.5256 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 117.909 | |
| C1 | C2 | H8 | 117.909 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 117.909 | C1 | C3 | H9 | 117.909 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 117.909 | |
| C2 | C1 | H7 | 117.909 | C2 | C3 | H6 | 117.909 | |
| C2 | C3 | H9 | 117.909 | C3 | C1 | H4 | 117.909 | |
| C3 | C1 | H7 | 117.909 | C3 | C2 | H5 | 117.909 | |
| C3 | C2 | H8 | 117.909 | H4 | C1 | H7 | 114.568 | |
| H5 | C2 | H8 | 114.568 | H6 | C3 | H9 | 114.568 |