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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -154.113277 |
| Energy at 298.15K | -154.107864 |
| HF Energy | -153.451979 |
| Nuclear repulsion energy | 75.316982 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 4123 | 3885 | 67.78 | |||
| 2 | A | 3293 | 3102 | 91.09 | |||
| 3 | A | 3274 | 3085 | 7.70 | |||
| 4 | A | 3244 | 3057 | 33.18 | |||
| 5 | A | 3173 | 2990 | 34.43 | |||
| 6 | A | 1637 | 1543 | 1.22 | |||
| 7 | A | 1618 | 1525 | 5.29 | |||
| 8 | A | 1590 | 1498 | 19.84 | |||
| 9 | A | 1531 | 1442 | 3.74 | |||
| 10 | A | 1409 | 1327 | 175.48 | |||
| 11 | A | 1294 | 1219 | 31.16 | |||
| 12 | A | 1157 | 1090 | 17.05 | |||
| 13 | A | 1135 | 1069 | 29.01 | |||
| 14 | A | 994 | 936 | 7.41 | |||
| 15 | A | 736 | 693 | 11.29 | |||
| 16 | A | 439 | 414 | 11.56 | |||
| 17 | A | 348 | 328 | 157.78 | |||
| 18 | A | 200 | 188 | 5.55 |
| A | B | C |
|---|---|---|
| 1.50915 | 0.31815 | 0.27840 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.090 | 0.517 | -0.115 |
| C2 | 1.221 | -0.167 | 0.013 |
| O3 | -1.160 | -0.343 | 0.026 |
| H4 | -0.221 | 1.519 | 0.294 |
| H5 | 1.269 | -1.017 | -0.674 |
| H6 | 2.035 | 0.521 | -0.226 |
| H7 | 1.387 | -0.553 | 1.028 |
| H8 | -1.979 | 0.176 | -0.022 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4846 | 1.3807 | 1.0896 | 2.1243 | 2.1275 | 2.1521 | 1.9219 | C2 | 1.4846 | 2.3880 | 2.2367 | 1.0931 | 1.0922 | 1.0986 | 3.2189 | O3 | 1.3807 | 2.3880 | 2.1029 | 2.6164 | 3.3195 | 2.7447 | 0.9711 | H4 | 1.0896 | 2.2367 | 2.1029 | 3.0962 | 2.5209 | 2.7236 | 2.2346 | H5 | 2.1243 | 1.0931 | 2.6164 | 3.0962 | 1.7750 | 1.7677 | 3.5212 | H6 | 2.1275 | 1.0922 | 3.3195 | 2.5209 | 1.7750 | 1.7744 | 4.0337 | H7 | 2.1521 | 1.0986 | 2.7447 | 2.7236 | 1.7677 | 1.7744 | 3.6004 | H8 | 1.9219 | 3.2189 | 0.9711 | 2.2346 | 3.5212 | 4.0337 | 3.6004 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.313 | C1 | C2 | H6 | 110.476 | |
| C1 | C2 | H7 | 111.587 | C1 | O3 | H8 | 110.167 | |
| C2 | C1 | O3 | 113.451 | C2 | C1 | H4 | 119.206 | |
| O3 | C1 | H4 | 115.758 | H5 | C2 | H6 | 108.572 | |
| H5 | C2 | H7 | 107.642 | H6 | C2 | H7 | 108.144 |