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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 | -639.097036 |
| Energy at 298.15K | |
| HF Energy | -638.550881 |
| Nuclear repulsion energy | 268.915176 |
| 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 | 3617 | 3452 | 9.91 | |||
| 2 | A | 1285 | 1226 | 151.85 | |||
| 3 | A | 1041 | 994 | 114.78 | |||
| 4 | A | 795 | 759 | 59.49 | |||
| 5 | A | 455 | 434 | 70.98 | |||
| 6 | A | 111 | 106 | 338.45 | |||
| 7 | E | 3615 | 3451 | 108.24 | |||
| 7 | E | 3615 | 3451 | 108.24 | |||
| 8 | E | 1115 | 1064 | 84.30 | |||
| 8 | E | 1115 | 1064 | 84.30 | |||
| 9 | E | 900 | 859 | 266.92 | |||
| 9 | E | 900 | 859 | 266.92 | |||
| 10 | E | 426 | 406 | 80.96 | |||
| 10 | E | 426 | 406 | 80.96 | |||
| 11 | E | 341 | 325 | 1.06 | |||
| 11 | E | 341 | 325 | 1.06 | |||
| 12 | E | 147i | 140i | 81.93 | |||
| 12 | E | 147i | 140i | 81.93 |
| A | B | C |
|---|---|---|
| 0.14210 | 0.13527 | 0.13527 |
Point Group is C3
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.158 |
| O2 | 0.000 | 0.000 | 1.704 |
| O3 | 0.000 | 1.476 | -0.600 |
| O4 | 1.278 | -0.738 | -0.600 |
| O5 | -1.278 | -0.738 | -0.600 |
| H6 | 0.840 | 1.993 | -0.536 |
| H7 | 1.306 | -1.724 | -0.536 |
| H8 | -2.146 | -0.269 | -0.536 |
| P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| P1 | 1.5460 | 1.6588 | 1.6588 | 1.6588 | 2.2709 | 2.2709 | 2.2709 | O2 | 1.5460 | 2.7357 | 2.7357 | 2.7357 | 3.1131 | 3.1131 | 3.1131 | O3 | 1.6588 | 2.7357 | 2.5560 | 2.5560 | 0.9882 | 3.4561 | 2.7662 | O4 | 1.6588 | 2.7357 | 2.5560 | 2.5560 | 2.7662 | 0.9882 | 3.4561 | O5 | 1.6588 | 2.7357 | 2.5560 | 2.5560 | 3.4561 | 2.7662 | 0.9882 | H6 | 2.2709 | 3.1131 | 0.9882 | 2.7662 | 3.4561 | 3.7454 | 3.7454 | H7 | 2.2709 | 3.1131 | 3.4561 | 0.9882 | 2.7662 | 3.7454 | 3.7454 | H8 | 2.2709 | 3.1131 | 2.7662 | 3.4561 | 0.9882 | 3.7454 | 3.7454 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | O3 | H6 | 115.837 | P1 | O4 | H7 | 115.837 | |
| P1 | O5 | H8 | 115.837 | O2 | P1 | O3 | 117.175 | |
| O2 | P1 | O4 | 117.175 | O2 | P1 | O5 | 117.175 | |
| O3 | P1 | O4 | 100.785 | O3 | P1 | O5 | 100.785 | |
| O4 | P1 | O5 | 100.785 |