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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 | -378.314435 |
| Energy at 298.15K | -378.317601 |
| HF Energy | -377.235415 |
| Nuclear repulsion energy | 273.603012 |
| 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 | 3346 | 3143 | 1.35 | |||
| 2 | A1 | 1875 | 1761 | 40.11 | |||
| 3 | A1 | 1653 | 1552 | 3.13 | |||
| 4 | A1 | 1281 | 1203 | 144.47 | |||
| 5 | A1 | 1100 | 1033 | 24.36 | |||
| 6 | A1 | 882 | 828 | 8.40 | |||
| 7 | A1 | 628 | 590 | 0.62 | |||
| 8 | A1 | 397 | 373 | 9.62 | |||
| 9 | A2 | 930 | 874 | 0.00 | |||
| 10 | A2 | 702 | 660 | 0.00 | |||
| 11 | A2 | 239 | 224 | 0.00 | |||
| 12 | B1 | 825 | 775 | 77.99 | |||
| 13 | B1 | 627 | 589 | 0.14 | |||
| 14 | B1 | 157 | 148 | 2.27 | |||
| 15 | B2 | 3326 | 3124 | 1.66 | |||
| 16 | B2 | 1821 | 1710 | 529.80 | |||
| 17 | B2 | 1362 | 1280 | 0.06 | |||
| 18 | B2 | 1088 | 1022 | 94.03 | |||
| 19 | B2 | 905 | 850 | 189.32 | |||
| 20 | B2 | 708 | 665 | 42.98 | |||
| 21 | B2 | 557 | 523 | 7.86 |
| A | B | C |
|---|---|---|
| 0.22849 | 0.08097 | 0.05978 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.976 |
| C2 | 0.000 | 1.133 | 0.156 |
| C3 | 0.000 | -1.133 | 0.156 |
| O4 | 0.000 | 2.257 | 0.599 |
| O5 | 0.000 | -2.257 | 0.599 |
| C6 | 0.000 | 0.670 | -1.257 |
| C7 | 0.000 | -0.670 | -1.257 |
| H8 | 0.000 | 1.357 | -2.087 |
| H9 | 0.000 | -1.357 | -2.087 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3989 | 1.3989 | 2.2879 | 2.2879 | 2.3310 | 2.3310 | 3.3503 | 3.3503 | C2 | 1.3989 | 2.2661 | 1.2077 | 3.4184 | 1.4859 | 2.2905 | 2.2538 | 3.3511 | C3 | 1.3989 | 2.2661 | 3.4184 | 1.2077 | 2.2905 | 1.4859 | 3.3511 | 2.2538 | O4 | 2.2879 | 1.2077 | 3.4184 | 4.5130 | 2.4407 | 3.4654 | 2.8323 | 4.5023 | O5 | 2.2879 | 3.4184 | 1.2077 | 4.5130 | 3.4654 | 2.4407 | 4.5023 | 2.8323 | C6 | 2.3310 | 1.4859 | 2.2905 | 2.4407 | 3.4654 | 1.3410 | 1.0776 | 2.1911 | C7 | 2.3310 | 2.2905 | 1.4859 | 3.4654 | 2.4407 | 1.3410 | 2.1911 | 1.0776 | H8 | 3.3503 | 2.2538 | 3.3511 | 2.8323 | 4.5023 | 1.0776 | 2.1911 | 2.7141 | H9 | 3.3503 | 3.3511 | 2.2538 | 4.5023 | 2.8323 | 2.1911 | 1.0776 | 2.7141 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.568 | O1 | C2 | C6 | 107.770 | |
| O1 | C3 | O5 | 122.568 | O1 | C3 | C7 | 107.770 | |
| C2 | O1 | C3 | 108.183 | C2 | C6 | C7 | 108.138 | |
| C2 | C6 | H8 | 122.285 | C3 | C7 | C6 | 108.138 | |
| C3 | C7 | H9 | 122.285 | O4 | C2 | C6 | 129.662 | |
| O5 | C3 | C7 | 129.662 | C6 | C7 | H9 | 129.577 | |
| C7 | C6 | H8 | 129.577 |