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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 | -117.540394 |
| Energy at 298.15K | -117.546766 |
| HF Energy | -117.077266 |
| Nuclear repulsion energy | 75.371760 |
| 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' | 3139 | 3011 | ||||
| 2 | A1' | 1542 | 1479 | ||||
| 3 | A1' | 1221 | 1171 | ||||
| 4 | A1" | 1172 | 1124 | ||||
| 5 | A2' | 1081 | 1037 | ||||
| 6 | A2" | 3235 | 3102 | ||||
| 7 | A2" | 859 | 824 | ||||
| 8 | E' | 3129 | 3000 | ||||
| 8 | E' | 3128 | 3000 | ||||
| 9 | E' | 1490 | 1428 | ||||
| 9 | E' | 1489 | 1428 | ||||
| 10 | E' | 1076 | 1032 | ||||
| 10 | E' | 1076 | 1032 | ||||
| 11 | E' | 895 | 858 | ||||
| 11 | E' | 895 | 858 | ||||
| 12 | E" | 3215 | 3083 | ||||
| 12 | E" | 3214 | 3083 | ||||
| 13 | E" | 1226 | 1176 | ||||
| 13 | E" | 1226 | 1176 | ||||
| 14 | E" | 754 | 723 | ||||
| 14 | E" | 754 | 723 |
| A | B | C |
|---|---|---|
| 0.66607 | 0.66607 | 0.41640 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.875 | 0.000 |
| C2 | 0.758 | -0.437 | 0.000 |
| C3 | -0.758 | -0.437 | 0.000 |
| H4 | 0.000 | 1.463 | 0.915 |
| H5 | 1.267 | -0.731 | 0.915 |
| H6 | -1.267 | -0.731 | 0.915 |
| H7 | 0.000 | 1.463 | -0.915 |
| H8 | 1.267 | -0.731 | -0.915 |
| H9 | -1.267 | -0.731 | -0.915 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5151 | 1.5151 | 1.0879 | 2.2410 | 2.2410 | 1.0879 | 2.2410 | 2.2410 | C2 | 1.5151 | 1.5152 | 2.2410 | 1.0879 | 2.2410 | 2.2410 | 1.0879 | 2.2410 | C3 | 1.5151 | 1.5152 | 2.2410 | 2.2410 | 1.0879 | 2.2410 | 2.2410 | 1.0879 | H4 | 1.0879 | 2.2410 | 2.2410 | 2.5334 | 2.5334 | 1.8308 | 3.1256 | 3.1256 | H5 | 2.2410 | 1.0879 | 2.2410 | 2.5334 | 2.5334 | 3.1256 | 1.8308 | 3.1256 | H6 | 2.2410 | 2.2410 | 1.0879 | 2.5334 | 2.5334 | 3.1256 | 3.1256 | 1.8308 | H7 | 1.0879 | 2.2410 | 2.2410 | 1.8308 | 3.1256 | 3.1256 | 2.5334 | 2.5334 | H8 | 2.2410 | 1.0879 | 2.2410 | 3.1256 | 1.8308 | 3.1256 | 2.5334 | 2.5334 | H9 | 2.2410 | 2.2410 | 1.0879 | 3.1256 | 3.1256 | 1.8308 | 2.5334 | 2.5334 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 117.903 | |
| C1 | C2 | H8 | 117.903 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 117.903 | C1 | C3 | H9 | 117.903 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 117.903 | |
| C2 | C1 | H7 | 117.903 | C2 | C3 | H6 | 117.903 | |
| C2 | C3 | H9 | 117.903 | C3 | C1 | H4 | 117.903 | |
| C3 | C1 | H7 | 117.903 | C3 | C2 | H5 | 117.903 | |
| C3 | C2 | H8 | 117.903 | H4 | C1 | H7 | 114.582 | |
| H5 | C2 | H8 | 114.582 | H6 | C3 | H9 | 114.582 |