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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 | -378.784577 |
| Energy at 298.15K | -378.778498 |
| HF Energy | -377.228304 |
| Nuclear repulsion energy | 278.919508 |
| 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 | 3451 | 3451 | 0.83 | |||
| 2 | A1 | 2153 | 2153 | 115.95 | |||
| 3 | A1 | 1821 | 1821 | 1.25 | |||
| 4 | A1 | 1434 | 1434 | 242.84 | |||
| 5 | A1 | 1169 | 1169 | 13.73 | |||
| 6 | A1 | 957 | 957 | 5.97 | |||
| 7 | A1 | 696 | 696 | 0.65 | |||
| 8 | A1 | 448 | 448 | 19.31 | |||
| 9 | A2 | 1093 | 1093 | 0.00 | |||
| 10 | A2 | 859 | 859 | 0.00 | |||
| 11 | A2 | 286 | 286 | 0.00 | |||
| 12 | B1 | 961 | 961 | 111.10 | |||
| 13 | B1 | 717 | 717 | 3.01 | |||
| 14 | B1 | 176 | 176 | 4.46 | |||
| 15 | B2 | 3428 | 3428 | 0.46 | |||
| 16 | B2 | 2073 | 2073 | 1019.13 | |||
| 17 | B2 | 1456 | 1456 | 0.26 | |||
| 18 | B2 | 1208 | 1208 | 125.90 | |||
| 19 | B2 | 1057 | 1057 | 82.51 | |||
| 20 | B2 | 775 | 775 | 21.17 | |||
| 21 | B2 | 610 | 610 | 1.41 |
| A | B | C |
|---|---|---|
| 0.22722 | 0.08162 | 0.06005 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.947 |
| C2 | 0.000 | 1.113 | 0.168 |
| C3 | 0.000 | -1.113 | 0.168 |
| O4 | 0.000 | 2.198 | 0.600 |
| O5 | 0.000 | -2.198 | 0.600 |
| C6 | 0.000 | 0.660 | -1.254 |
| C7 | 0.000 | -0.660 | -1.254 |
| H8 | 0.000 | 1.352 | -2.074 |
| H9 | 0.000 | -1.352 | -2.074 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3580 | 1.3580 | 2.2254 | 2.2254 | 2.2970 | 2.2970 | 3.3092 | 3.3092 | C2 | 1.3580 | 2.2256 | 1.1680 | 3.3390 | 1.4925 | 2.2723 | 2.2550 | 3.3319 | C3 | 1.3580 | 2.2256 | 3.3390 | 1.1680 | 2.2723 | 1.4925 | 3.3319 | 2.2550 | O4 | 2.2254 | 1.1680 | 3.3390 | 4.3964 | 2.4088 | 3.4061 | 2.8044 | 4.4441 | O5 | 2.2254 | 3.3390 | 1.1680 | 4.3964 | 3.4061 | 2.4088 | 4.4441 | 2.8044 | C6 | 2.2970 | 1.4925 | 2.2723 | 2.4088 | 3.4061 | 1.3191 | 1.0733 | 2.1721 | C7 | 2.2970 | 2.2723 | 1.4925 | 3.4061 | 2.4088 | 1.3191 | 2.1721 | 1.0733 | H8 | 3.3092 | 2.2550 | 3.3319 | 2.8044 | 4.4441 | 1.0733 | 2.1721 | 2.7035 | H9 | 3.3092 | 3.3319 | 2.2550 | 4.4441 | 2.8044 | 2.1721 | 1.0733 | 2.7035 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 123.357 | O1 | C2 | C6 | 107.289 | |
| O1 | C3 | O5 | 123.357 | O1 | C3 | C7 | 107.289 | |
| C2 | O1 | C3 | 110.061 | C2 | C6 | C7 | 107.680 | |
| C2 | C6 | H8 | 122.159 | C3 | C7 | C6 | 107.680 | |
| C3 | C7 | H9 | 122.159 | O4 | C2 | C6 | 129.354 | |
| O5 | C3 | C7 | 129.354 | C6 | C7 | H9 | 130.161 | |
| C7 | C6 | H8 | 130.161 |