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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 | D*H | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -674.542643 |
| Energy at 298.15K | -674.543779 |
| HF Energy | -674.516512 |
| Nuclear repulsion energy | 9.873954 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σg | 1272 | 1210 | 0.00 | |||
| 2 | Σu | 1264 | 1202 | 253.36 | |||
| 3 | Πu | 295 | 281 | 820.90 | |||
| 3 | Πu | 295 | 281 | 820.90 |
| B |
|---|
| 1.77522 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ca1 | 0.000 | 0.000 | 0.000 |
| H2 | 0.000 | 0.000 | 2.171 |
| H3 | 0.000 | 0.000 | -2.171 |
| Ca1 | H2 | H3 | |
|---|---|---|---|
| Ca1 | 2.1705 | 2.1705 | H2 | 2.1705 | 4.3411 | H3 | 2.1705 | 4.3411 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | Ca1 | H3 | 180.000 |