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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 | -153.361235 |
| Energy at 298.15K | |
| HF Energy | -152.872491 |
| Nuclear repulsion energy | 75.127052 |
| 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 | 3181 | 2994 | 11.20 | |||
| 2 | A1 | 1605 | 1511 | 4.11 | |||
| 3 | A1 | 1332 | 1254 | 8.07 | |||
| 4 | A1 | 1201 | 1131 | 0.80 | |||
| 5 | A1 | 923 | 868 | 56.00 | |||
| 6 | A2 | 3258 | 3067 | 0.00 | |||
| 7 | A2 | 1212 | 1141 | 0.00 | |||
| 8 | A2 | 1071 | 1009 | 0.00 | |||
| 9 | B1 | 3273 | 3081 | 58.20 | |||
| 10 | B1 | 1193 | 1123 | 3.69 | |||
| 11 | B1 | 839 | 790 | 0.18 | |||
| 12 | B2 | 3171 | 2985 | 37.57 | |||
| 13 | B2 | 1562 | 1470 | 1.99 | |||
| 14 | B2 | 1180 | 1111 | 1.77 | |||
| 15 | B2 | 879 | 828 | 9.99 |
| A | B | C |
|---|---|---|
| 0.85079 | 0.73945 | 0.47034 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.858 |
| C2 | 0.000 | 0.734 | -0.374 |
| C3 | 0.000 | -0.734 | -0.374 |
| H4 | 0.916 | 1.270 | -0.595 |
| H5 | -0.916 | 1.270 | -0.595 |
| H6 | -0.916 | -1.270 | -0.595 |
| H7 | 0.916 | -1.270 | -0.595 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4336 | 1.4336 | 2.1363 | 2.1363 | 2.1363 | 2.1363 | C2 | 1.4336 | 1.4670 | 1.0846 | 1.0846 | 2.2140 | 2.2140 | C3 | 1.4336 | 1.4670 | 2.2140 | 2.2140 | 1.0846 | 1.0846 | H4 | 2.1363 | 1.0846 | 2.2140 | 1.8327 | 3.1318 | 2.5395 | H5 | 2.1363 | 1.0846 | 2.2140 | 1.8327 | 2.5395 | 3.1318 | H6 | 2.1363 | 2.2140 | 1.0846 | 3.1318 | 2.5395 | 1.8327 | H7 | 2.1363 | 2.2140 | 1.0846 | 2.5395 | 3.1318 | 1.8327 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.226 | O1 | C2 | H4 | 115.365 | |
| O1 | C2 | H5 | 115.365 | O1 | C3 | C2 | 59.226 | |
| O1 | C3 | H6 | 115.365 | O1 | C3 | H7 | 115.365 | |
| C2 | O1 | C3 | 61.548 | C2 | C3 | H6 | 119.632 | |
| C2 | C3 | H7 | 119.632 | C3 | C2 | H4 | 119.632 | |
| C3 | C2 | H5 | 119.632 | H4 | C2 | H5 | 115.323 | |
| H6 | C3 | H7 | 115.323 |