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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -139.610374 |
| Energy at 298.15K | -139.612605 |
| HF Energy | -139.150853 |
| Nuclear repulsion energy | 55.378152 |
| 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 | 2481 | 2481 | ||||
| 2 | A1 | 2045 | 2045 | ||||
| 3 | A1 | 1102 | 1102 | ||||
| 4 | A1 | 668 | 668 | ||||
| 5 | E | 2569 | 2569 | ||||
| 5 | E | 2569 | 2569 | ||||
| 6 | E | 1140 | 1140 | ||||
| 6 | E | 1140 | 1140 | ||||
| 7 | E | 833 | 833 | ||||
| 7 | E | 833 | 833 | ||||
| 8 | E | 295 | 295 | ||||
| 8 | E | 295 | 295 |
| A | B | C |
|---|---|---|
| 3.96691 | 0.27727 | 0.27727 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | -1.384 |
| C2 | 0.000 | 0.000 | 0.195 |
| O3 | 0.000 | 0.000 | 1.346 |
| H4 | 0.000 | 1.186 | -1.672 |
| H5 | 1.027 | -0.593 | -1.672 |
| H6 | -1.027 | -0.593 | -1.672 |
| B1 | C2 | O3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| B1 | 1.5789 | 2.7300 | 1.2201 | 1.2201 | 1.2201 | C2 | 1.5789 | 1.1511 | 2.2118 | 2.2118 | 2.2118 | O3 | 2.7300 | 1.1511 | 3.2428 | 3.2428 | 3.2428 | H4 | 1.2201 | 2.2118 | 3.2428 | 2.0534 | 2.0534 | H5 | 1.2201 | 2.2118 | 3.2428 | 2.0534 | 2.0534 | H6 | 1.2201 | 2.2118 | 3.2428 | 2.0534 | 2.0534 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.668 | |
| C2 | B1 | H5 | 103.668 | C2 | B1 | H6 | 103.668 | |
| H4 | B1 | H5 | 114.598 | H4 | B1 | H6 | 114.598 | |
| H5 | B1 | H6 | 114.598 |