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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -338.878602 |
| Energy at 298.15K | |
| HF Energy | -338.655556 |
| Nuclear repulsion energy | 223.777294 |
| 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 | 3384 | 3384 | 0.94 | |||
| 2 | A1 | 1889 | 1889 | 422.71 | |||
| 3 | A1 | 1635 | 1635 | 0.42 | |||
| 4 | A1 | 1187 | 1187 | 48.22 | |||
| 5 | A1 | 1059 | 1059 | 81.00 | |||
| 6 | A1 | 816 | 816 | 33.19 | |||
| 7 | A1 | 720 | 720 | 3.01 | |||
| 8 | A2 | 875 | 875 | 0.00 | |||
| 9 | A2 | 565 | 565 | 0.00 | |||
| 10 | B1 | 775 | 775 | 30.10 | |||
| 11 | B1 | 711 | 711 | 76.65 | |||
| 12 | B1 | 238 | 238 | 3.11 | |||
| 13 | B2 | 3355 | 3355 | 7.41 | |||
| 14 | B2 | 1354 | 1354 | 1.59 | |||
| 15 | B2 | 1028 | 1028 | 63.87 | |||
| 16 | B2 | 935 | 935 | 52.54 | |||
| 17 | B2 | 845 | 845 | 10.87 | |||
| 18 | B2 | 502 | 502 | 0.10 |
| A | B | C |
|---|---|---|
| 0.29944 | 0.13201 | 0.09162 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.820 |
| O2 | 0.000 | 0.000 | 2.025 |
| O3 | 0.000 | 1.141 | -0.026 |
| O4 | 0.000 | -1.141 | -0.026 |
| C5 | 0.000 | 0.667 | -1.368 |
| C6 | 0.000 | -0.667 | -1.368 |
| H7 | 0.000 | 1.402 | -2.147 |
| H8 | 0.000 | -1.402 | -2.147 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2055 | 1.4204 | 1.4204 | 2.2873 | 2.2873 | 3.2812 | 3.2812 | O2 | 1.2055 | 2.3473 | 2.3473 | 3.4584 | 3.4584 | 4.4014 | 4.4014 | O3 | 1.4204 | 2.3473 | 2.2822 | 1.4234 | 2.2518 | 2.1368 | 3.3114 | O4 | 1.4204 | 2.3473 | 2.2822 | 2.2518 | 1.4234 | 3.3114 | 2.1368 | C5 | 2.2873 | 3.4584 | 1.4234 | 2.2518 | 1.3342 | 1.0708 | 2.2108 | C6 | 2.2873 | 3.4584 | 2.2518 | 1.4234 | 1.3342 | 2.2108 | 1.0708 | H7 | 3.2812 | 4.4014 | 2.1368 | 3.3114 | 1.0708 | 2.2108 | 2.8041 | H8 | 3.2812 | 4.4014 | 3.3114 | 2.1368 | 2.2108 | 1.0708 | 2.8041 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.092 | C1 | O4 | C6 | 107.092 | |
| O2 | C1 | O3 | 126.545 | O2 | C1 | O4 | 126.545 | |
| O3 | C1 | O4 | 106.910 | O3 | C5 | C6 | 109.453 | |
| O3 | C5 | H7 | 117.201 | O4 | C6 | C5 | 109.453 | |
| O4 | C6 | H8 | 117.201 | C5 | C6 | H8 | 133.346 | |
| C6 | C5 | H7 | 133.346 |