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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -643.908085 |
| Energy at 298.15K | -643.900783 |
| HF Energy | -642.018923 |
| Nuclear repulsion energy | 283.166499 |
| 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 | 4093 | 3856 | 50.41 | |||
| 2 | A | 1436 | 1353 | 416.93 | |||
| 3 | A | 1147 | 1081 | 145.23 | |||
| 4 | A | 912 | 859 | 10.03 | |||
| 5 | A | 495 | 466 | 31.06 | |||
| 6 | A | 304 | 287 | 117.54 | |||
| 7 | E | 4087 | 3851 | 249.74 | |||
| 7 | E | 4087 | 3851 | 249.74 | |||
| 8 | E | 1149 | 1083 | 117.33 | |||
| 8 | E | 1149 | 1083 | 117.33 | |||
| 9 | E | 1024 | 964 | 380.86 | |||
| 9 | E | 1024 | 964 | 380.86 | |||
| 10 | E | 505 | 476 | 135.84 | |||
| 10 | E | 505 | 476 | 135.84 | |||
| 11 | E | 404 | 380 | 34.52 | |||
| 11 | E | 404 | 380 | 34.52 | |||
| 12 | E | 169 | 159 | 95.24 | |||
| 12 | E | 169 | 159 | 95.24 |
| A | B | C |
|---|---|---|
| 0.14866 | 0.14638 | 0.14638 |
Point Group is C3
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.119 |
| O2 | 0.000 | 0.000 | 1.600 |
| O3 | 0.000 | 1.440 | -0.596 |
| O4 | 1.247 | -0.720 | -0.596 |
| O5 | -1.247 | -0.720 | -0.596 |
| H6 | 0.546 | 2.072 | -0.093 |
| H7 | 1.521 | -1.508 | -0.093 |
| H8 | -2.067 | -0.563 | -0.093 |
| P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| P1 | 1.4807 | 1.6080 | 1.6080 | 1.6080 | 2.1530 | 2.1530 | 2.1530 | O2 | 1.4807 | 2.6263 | 2.6263 | 2.6263 | 2.7309 | 2.7309 | 2.7308 | O3 | 1.6080 | 2.6263 | 2.4944 | 2.4944 | 0.9745 | 3.3558 | 2.9223 | O4 | 1.6080 | 2.6263 | 2.4944 | 2.4944 | 2.9223 | 0.9745 | 3.3558 | O5 | 1.6080 | 2.6263 | 2.4944 | 2.4944 | 3.3558 | 2.9223 | 0.9745 | H6 | 2.1530 | 2.7309 | 0.9745 | 2.9223 | 3.3558 | 3.7109 | 3.7109 | H7 | 2.1530 | 2.7309 | 3.3558 | 0.9745 | 2.9223 | 3.7109 | 3.7109 | H8 | 2.1530 | 2.7308 | 2.9223 | 3.3558 | 0.9745 | 3.7109 | 3.7109 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | O3 | H6 | 112.965 | P1 | O4 | H7 | 112.965 | |
| P1 | O5 | H8 | 112.965 | O2 | P1 | O3 | 115.541 | |
| O2 | P1 | O4 | 115.541 | O2 | P1 | O5 | 115.541 | |
| O3 | P1 | O4 | 102.777 | O3 | P1 | O5 | 102.777 | |
| O4 | P1 | O5 | 102.777 |