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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 | -154.539843 |
| Energy at 298.15K | -154.546574 |
| HF Energy | -154.063579 |
| Nuclear repulsion energy | 83.946173 |
| 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 | 3204 | 3006 | 27.03 | |||
| 2 | A1 | 3058 | 2870 | 46.60 | |||
| 3 | A1 | 1579 | 1482 | 0.62 | |||
| 4 | A1 | 1548 | 1453 | 0.01 | |||
| 5 | A1 | 1311 | 1230 | 5.25 | |||
| 6 | A1 | 991 | 930 | 33.73 | |||
| 7 | A1 | 433 | 407 | 3.06 | |||
| 8 | A2 | 3112 | 2920 | 0.00 | |||
| 9 | A2 | 1545 | 1450 | 0.00 | |||
| 10 | A2 | 1198 | 1124 | 0.00 | |||
| 11 | A2 | 215 | 201 | 0.00 | |||
| 12 | B1 | 3108 | 2916 | 126.79 | |||
| 13 | B1 | 1556 | 1460 | 10.63 | |||
| 14 | B1 | 1234 | 1158 | 7.10 | |||
| 15 | B1 | 265 | 248 | 7.42 | |||
| 16 | B2 | 3203 | 3005 | 29.62 | |||
| 17 | B2 | 3049 | 2861 | 41.78 | |||
| 18 | B2 | 1562 | 1466 | 12.17 | |||
| 19 | B2 | 1514 | 1421 | 7.35 | |||
| 20 | B2 | 1258 | 1181 | 112.53 | |||
| 21 | B2 | 1161 | 1089 | 17.95 |
| A | B | C |
|---|---|---|
| 1.29546 | 0.33698 | 0.29775 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.590 |
| C2 | 0.000 | 1.166 | -0.196 |
| C3 | 0.000 | -1.166 | -0.196 |
| H4 | 0.000 | 2.015 | 0.490 |
| H5 | 0.000 | -2.015 | 0.490 |
| H6 | 0.892 | 1.225 | -0.838 |
| H7 | -0.892 | 1.225 | -0.838 |
| H8 | -0.892 | -1.225 | -0.838 |
| H9 | 0.892 | -1.225 | -0.838 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4059 | 1.4059 | 2.0179 | 2.0179 | 2.0826 | 2.0826 | 2.0826 | 2.0826 | C2 | 1.4059 | 2.3312 | 1.0917 | 3.2540 | 1.1008 | 1.1008 | 2.6315 | 2.6315 | C3 | 1.4059 | 2.3312 | 3.2540 | 1.0917 | 2.6315 | 2.6315 | 1.1008 | 1.1008 | H4 | 2.0179 | 1.0917 | 3.2540 | 4.0307 | 1.7839 | 1.7839 | 3.6139 | 3.6139 | H5 | 2.0179 | 3.2540 | 1.0917 | 4.0307 | 3.6139 | 3.6139 | 1.7839 | 1.7839 | H6 | 2.0826 | 1.1008 | 2.6315 | 1.7839 | 3.6139 | 1.7842 | 3.0314 | 2.4507 | H7 | 2.0826 | 1.1008 | 2.6315 | 1.7839 | 3.6139 | 1.7842 | 2.4507 | 3.0314 | H8 | 2.0826 | 2.6315 | 1.1008 | 3.6139 | 1.7839 | 3.0314 | 2.4507 | 1.7842 | H9 | 2.0826 | 2.6315 | 1.1008 | 3.6139 | 1.7839 | 2.4507 | 3.0314 | 1.7842 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.116 | O1 | C2 | H6 | 111.788 | |
| O1 | C2 | H7 | 111.788 | O1 | C3 | H5 | 107.116 | |
| O1 | C3 | H8 | 111.788 | O1 | C3 | H9 | 111.788 | |
| C2 | O1 | C3 | 112.007 | H4 | C2 | H6 | 108.905 | |
| H4 | C2 | H7 | 108.905 | H5 | C3 | H8 | 108.905 | |
| H5 | C3 | H9 | 108.905 | H6 | C2 | H7 | 108.268 | |
| H8 | C3 | H9 | 108.268 |