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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 | C3 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -634.115713 |
| Energy at 298.15K | |
| HF Energy | -633.904016 |
| Nuclear repulsion energy | 263.577005 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3842 | 3350 | 71.79 | |||
| 2 | A | 1391 | 1213 | 41.45 | |||
| 3 | A | 1176 | 1025 | 62.07 | |||
| 4 | A | 723 | 630 | 2.87 | |||
| 5 | A | 346 | 302 | 11.46 | |||
| 6 | A | 114 | 99 | 13.59 | |||
| 7 | E | 3839 | 3348 | 12.54 | |||
| 7 | E | 3839 | 3348 | 12.54 | |||
| 8 | E | 1341 | 1169 | 17.65 | |||
| 8 | E | 1341 | 1169 | 17.65 | |||
| 9 | E | 857 | 747 | 138.06 | |||
| 9 | E | 857 | 747 | 138.06 | |||
| 10 | E | 320 | 279 | 22.70 | |||
| 10 | E | 320 | 279 | 22.70 | |||
| 11 | E | 255 | 223 | 46.44 | |||
| 11 | E | 255 | 223 | 46.44 | |||
| 12 | E | 55i | 48i | 43.40 | |||
| 12 | E | 55i | 48i | 43.40 |
| A | B | C |
|---|---|---|
| 0.13644 | 0.12997 | 0.12997 |
Point Group is C3
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.157 |
| O2 | 0.000 | 0.000 | 1.692 |
| O3 | 0.000 | 1.509 | -0.667 |
| O4 | 1.307 | -0.755 | -0.667 |
| O5 | -1.307 | -0.755 | -0.667 |
| H6 | 0.374 | 2.138 | 0.042 |
| H7 | 1.664 | -1.393 | 0.042 |
| H8 | -2.038 | -0.745 | 0.042 |
| P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| P1 | 1.5342 | 1.7200 | 1.7200 | 1.7200 | 2.1733 | 2.1733 | 2.1733 | O2 | 1.5342 | 2.8006 | 2.8006 | 2.8006 | 2.7262 | 2.7262 | 2.7262 | O3 | 1.7200 | 2.8006 | 2.6142 | 2.6142 | 1.0187 | 3.4198 | 3.1208 | O4 | 1.7200 | 2.8006 | 2.6142 | 2.6142 | 3.1208 | 1.0187 | 3.4198 | O5 | 1.7200 | 2.8006 | 2.6142 | 2.6142 | 3.4198 | 3.1208 | 1.0187 | H6 | 2.1733 | 2.7262 | 1.0187 | 3.1208 | 3.4198 | 3.7589 | 3.7589 | H7 | 2.1733 | 2.7262 | 3.4198 | 1.0187 | 3.1208 | 3.7589 | 3.7589 | H8 | 2.1733 | 2.7262 | 3.1208 | 3.4198 | 1.0187 | 3.7589 | 3.7589 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | O3 | H6 | 101.973 | P1 | O4 | H7 | 101.973 | |
| P1 | O5 | H8 | 101.973 | O2 | P1 | O3 | 118.658 | |
| O2 | P1 | O4 | 118.658 | O2 | P1 | O5 | 118.658 | |
| O3 | P1 | O4 | 98.917 | O3 | P1 | O5 | 98.917 | |
| O4 | P1 | O5 | 98.917 |