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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -378.284336 |
| Energy at 298.15K | |
| HF Energy | -377.227945 |
| Nuclear repulsion energy | 273.985458 |
| 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 | 3342 | 3146 | 0.29 | |||
| 2 | A1 | 1953 | 1838 | 56.75 | |||
| 3 | A1 | 1692 | 1593 | 1.43 | |||
| 4 | A1 | 1312 | 1235 | 158.51 | |||
| 5 | A1 | 1106 | 1041 | 17.77 | |||
| 6 | A1 | 888 | 836 | 6.40 | |||
| 7 | A1 | 640 | 603 | 0.23 | |||
| 8 | A1 | 403 | 380 | 12.37 | |||
| 9 | A2 | 945 | 890 | 0.00 | |||
| 10 | A2 | 734 | 691 | 0.00 | |||
| 11 | A2 | 244 | 230 | 0.00 | |||
| 12 | B1 | 842 | 793 | 79.87 | |||
| 13 | B1 | 634 | 597 | 1.36 | |||
| 14 | B1 | 161 | 151 | 2.82 | |||
| 15 | B2 | 3321 | 3126 | 0.43 | |||
| 16 | B2 | 1885 | 1774 | 552.16 | |||
| 17 | B2 | 1372 | 1292 | 0.03 | |||
| 18 | B2 | 1112 | 1047 | 108.88 | |||
| 19 | B2 | 940 | 885 | 127.79 | |||
| 20 | B2 | 717 | 675 | 27.69 | |||
| 21 | B2 | 562 | 529 | 3.82 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.972 |
| C2 | 0.000 | 1.133 | 0.160 |
| C3 | 0.000 | -1.133 | 0.160 |
| O4 | 0.000 | 2.249 | 0.601 |
| O5 | 0.000 | -2.249 | 0.601 |
| C6 | 0.000 | 0.669 | -1.261 |
| C7 | 0.000 | -0.669 | -1.261 |
| H8 | 0.000 | 1.358 | -2.090 |
| H9 | 0.000 | -1.358 | -2.090 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3938 | 1.3938 | 2.2797 | 2.2797 | 2.3307 | 2.3307 | 3.3492 | 3.3492 | C2 | 1.3938 | 2.2656 | 1.2009 | 3.4110 | 1.4945 | 2.2943 | 2.2608 | 3.3561 | C3 | 1.3938 | 2.2656 | 3.4110 | 1.2009 | 2.2943 | 1.4945 | 3.3561 | 2.2608 | O4 | 2.2797 | 1.2009 | 3.4110 | 4.4989 | 2.4429 | 3.4619 | 2.8353 | 4.5006 | O5 | 2.2797 | 3.4110 | 1.2009 | 4.4989 | 3.4619 | 2.4429 | 4.5006 | 2.8353 | C6 | 2.3307 | 1.4945 | 2.2943 | 2.4429 | 3.4619 | 1.3374 | 1.0779 | 2.1894 | C7 | 2.3307 | 2.2943 | 1.4945 | 3.4619 | 2.4429 | 1.3374 | 2.1894 | 1.0779 | H8 | 3.3492 | 2.2608 | 3.3561 | 2.8353 | 4.5006 | 1.0779 | 2.1894 | 2.7153 | H9 | 3.3492 | 3.3561 | 2.2608 | 4.5006 | 2.8353 | 2.1894 | 1.0779 | 2.7153 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.774 | O1 | C2 | C6 | 107.546 | |
| O1 | C3 | O5 | 122.774 | O1 | C3 | C7 | 107.546 | |
| C2 | O1 | C3 | 108.726 | C2 | C6 | C7 | 108.091 | |
| C2 | C6 | H8 | 122.178 | C3 | C7 | C6 | 108.091 | |
| C3 | C7 | H9 | 122.178 | O4 | C2 | C6 | 129.680 | |
| O5 | C3 | C7 | 129.680 | C6 | C7 | H9 | 129.731 | |
| C7 | C6 | H8 | 129.731 |