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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 | -378.765974 |
| Energy at 298.15K | -378.759784 |
| HF Energy | -377.230166 |
| Nuclear repulsion energy | 278.616438 |
| 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 | 3467 | 3267 | 0.93 | |||
| 2 | A1 | 2154 | 2029 | 107.42 | |||
| 3 | A1 | 1823 | 1717 | 1.18 | |||
| 4 | A1 | 1433 | 1350 | 232.77 | |||
| 5 | A1 | 1180 | 1112 | 14.76 | |||
| 6 | A1 | 956 | 901 | 6.13 | |||
| 7 | A1 | 697 | 656 | 0.33 | |||
| 8 | A1 | 444 | 419 | 20.00 | |||
| 9 | A2 | 1097 | 1034 | 0.00 | |||
| 10 | A2 | 843 | 794 | 0.00 | |||
| 11 | A2 | 285 | 269 | 0.00 | |||
| 12 | B1 | 957 | 902 | 117.69 | |||
| 13 | B1 | 713 | 671 | 3.65 | |||
| 14 | B1 | 176 | 166 | 4.78 | |||
| 15 | B2 | 3446 | 3247 | 0.59 | |||
| 16 | B2 | 2074 | 1954 | 964.32 | |||
| 17 | B2 | 1468 | 1383 | 0.36 | |||
| 18 | B2 | 1216 | 1145 | 123.21 | |||
| 19 | B2 | 1057 | 996 | 83.28 | |||
| 20 | B2 | 776 | 731 | 19.80 | |||
| 21 | B2 | 608 | 573 | 1.40 |
| A | B | C |
|---|---|---|
| 0.22870 | 0.08115 | 0.05990 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.975 |
| C2 | 0.000 | 1.132 | 0.156 |
| C3 | 0.000 | -1.132 | 0.156 |
| O4 | 0.000 | 2.254 | 0.598 |
| O5 | 0.000 | -2.254 | 0.598 |
| C6 | 0.000 | 0.669 | -1.256 |
| C7 | 0.000 | -0.669 | -1.256 |
| H8 | 0.000 | 1.359 | -2.090 |
| H9 | 0.000 | -1.359 | -2.090 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3969 | 1.3969 | 2.2850 | 2.2850 | 2.3286 | 2.3286 | 3.3524 | 3.3524 | C2 | 1.3969 | 2.2643 | 1.2055 | 3.4146 | 1.4861 | 2.2889 | 2.2579 | 3.3542 | C3 | 1.3969 | 2.2643 | 3.4146 | 1.2055 | 2.2889 | 1.4861 | 3.3542 | 2.2579 | O4 | 2.2850 | 1.2055 | 3.4146 | 4.5075 | 2.4389 | 3.4614 | 2.8335 | 4.5030 | O5 | 2.2850 | 3.4146 | 1.2055 | 4.5075 | 3.4614 | 2.4389 | 4.5030 | 2.8335 | C6 | 2.3286 | 1.4861 | 2.2889 | 2.4389 | 3.4614 | 1.3385 | 1.0823 | 2.1928 | C7 | 2.3286 | 2.2889 | 1.4861 | 3.4614 | 2.4389 | 1.3385 | 2.1928 | 1.0823 | H8 | 3.3524 | 2.2579 | 3.3542 | 2.8335 | 4.5030 | 1.0823 | 2.1928 | 2.7173 | H9 | 3.3524 | 3.3542 | 2.2579 | 4.5030 | 2.8335 | 2.1928 | 1.0823 | 2.7173 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 123.345 | O1 | C2 | C6 | 107.215 | |
| O1 | C3 | O5 | 123.345 | O1 | C3 | C7 | 107.215 | |
| C2 | O1 | C3 | 109.988 | C2 | C6 | C7 | 107.790 | |
| C2 | C6 | H8 | 122.177 | C3 | C7 | C6 | 107.790 | |
| C3 | C7 | H9 | 122.177 | O4 | C2 | C6 | 129.440 | |
| O5 | C3 | C7 | 129.440 | C6 | C7 | H9 | 130.033 | |
| C7 | C6 | H8 | 130.033 |