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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 | -117.476860 |
| Energy at 298.15K | -117.483289 |
| HF Energy | -117.058387 |
| Nuclear repulsion energy | 75.733525 |
| 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' | 3214 | 3017 | 0.00 | |||
| 2 | A1' | 1590 | 1493 | 0.00 | |||
| 3 | A1' | 1264 | 1186 | 0.00 | |||
| 4 | A1" | 1197 | 1123 | 0.00 | |||
| 5 | A2' | 1125 | 1056 | 0.00 | |||
| 6 | A2" | 3301 | 3098 | 31.62 | |||
| 7 | A2" | 886 | 831 | 0.33 | |||
| 8 | E' | 3204 | 3007 | 20.24 | |||
| 8 | E' | 3204 | 3007 | 20.24 | |||
| 9 | E' | 1532 | 1438 | 0.83 | |||
| 9 | E' | 1532 | 1438 | 0.83 | |||
| 10 | E' | 1120 | 1051 | 8.84 | |||
| 10 | E' | 1120 | 1051 | 8.84 | |||
| 11 | E' | 933 | 876 | 19.28 | |||
| 11 | E' | 933 | 876 | 19.28 | |||
| 12 | E" | 3283 | 3081 | 0.00 | |||
| 12 | E" | 3283 | 3081 | 0.00 | |||
| 13 | E" | 1257 | 1180 | 0.00 | |||
| 13 | E" | 1257 | 1180 | 0.00 | |||
| 14 | E" | 772 | 725 | 0.00 | |||
| 14 | E" | 772 | 725 | 0.00 |
| A | B | C |
|---|---|---|
| 0.67291 | 0.67291 | 0.42063 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.869 | 0.000 |
| C2 | 0.753 | -0.435 | 0.000 |
| C3 | -0.753 | -0.435 | 0.000 |
| H4 | 0.000 | 1.459 | 0.911 |
| H5 | 1.264 | -0.730 | 0.911 |
| H6 | -1.264 | -0.730 | 0.911 |
| H7 | 0.000 | 1.459 | -0.911 |
| H8 | 1.264 | -0.730 | -0.911 |
| H9 | -1.264 | -0.730 | -0.911 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5055 | 1.5055 | 1.0851 | 2.2323 | 2.2323 | 1.0851 | 2.2323 | 2.2323 | C2 | 1.5055 | 1.5055 | 2.2323 | 1.0851 | 2.2323 | 2.2323 | 1.0851 | 2.2323 | C3 | 1.5055 | 1.5055 | 2.2323 | 2.2323 | 1.0851 | 2.2323 | 2.2323 | 1.0851 | H4 | 1.0851 | 2.2323 | 2.2323 | 2.5278 | 2.5278 | 1.8211 | 3.1155 | 3.1155 | H5 | 2.2323 | 1.0851 | 2.2323 | 2.5278 | 2.5278 | 3.1155 | 1.8211 | 3.1155 | H6 | 2.2323 | 2.2323 | 1.0851 | 2.5278 | 2.5278 | 3.1155 | 3.1155 | 1.8211 | H7 | 1.0851 | 2.2323 | 2.2323 | 1.8211 | 3.1155 | 3.1155 | 2.5278 | 2.5278 | H8 | 2.2323 | 1.0851 | 2.2323 | 3.1155 | 1.8211 | 3.1155 | 2.5278 | 2.5278 | H9 | 2.2323 | 2.2323 | 1.0851 | 3.1155 | 3.1155 | 1.8211 | 2.5278 | 2.5278 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 118.105 | |
| C1 | C2 | H8 | 118.105 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 118.105 | C1 | C3 | H9 | 118.105 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 118.105 | |
| C2 | C1 | H7 | 118.105 | C2 | C3 | H6 | 118.105 | |
| C2 | C3 | H9 | 118.105 | C3 | C1 | H4 | 118.105 | |
| C3 | C1 | H7 | 118.105 | C3 | C2 | H5 | 118.105 | |
| C3 | C2 | H8 | 118.105 | H4 | C1 | H7 | 114.092 | |
| H5 | C2 | H8 | 114.092 | H6 | C3 | H9 | 114.092 |