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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 | -154.180091 |
| Energy at 298.15K | -154.185109 |
| HF Energy | -153.518469 |
| Nuclear repulsion energy | 75.221198 |
| 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 | 3868 | 3724 | ||||
| 2 | A | 3178 | 3060 | ||||
| 3 | A | 3134 | 3017 | ||||
| 4 | A | 3087 | 2973 | ||||
| 5 | A | 3008 | 2897 | ||||
| 6 | A | 1512 | 1456 | ||||
| 7 | A | 1489 | 1434 | ||||
| 8 | A | 1474 | 1419 | ||||
| 9 | A | 1402 | 1350 | ||||
| 10 | A | 1291 | 1243 | ||||
| 11 | A | 1225 | 1180 | ||||
| 12 | A | 1073 | 1033 | ||||
| 13 | A | 1038 | 999 | ||||
| 14 | A | 941 | 906 | ||||
| 15 | A | 613 | 590 | ||||
| 16 | A | 411 | 395 | ||||
| 17 | A | 374 | 360 | ||||
| 18 | A | 195 | 188 |
| A | B | C |
|---|---|---|
| 1.53738 | 0.31828 | 0.27892 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.090 | 0.509 | -0.105 |
| C2 | 1.222 | -0.165 | 0.013 |
| O3 | -1.162 | -0.342 | 0.020 |
| H4 | -0.228 | 1.517 | 0.257 |
| H5 | 1.276 | -1.009 | -0.673 |
| H6 | 2.025 | 0.528 | -0.226 |
| H7 | 1.395 | -0.551 | 1.023 |
| H8 | -1.965 | 0.183 | 0.009 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4801 | 1.3742 | 1.0795 | 2.1200 | 2.1186 | 2.1451 | 1.9069 | C2 | 1.4801 | 2.3905 | 2.2340 | 1.0887 | 1.0869 | 1.0947 | 3.2065 | O3 | 1.3742 | 2.3905 | 2.0936 | 2.6207 | 3.3123 | 2.7546 | 0.9597 | H4 | 1.0795 | 2.2340 | 2.0936 | 3.0833 | 2.5075 | 2.7377 | 2.2046 | H5 | 2.1200 | 1.0887 | 2.6207 | 3.0833 | 1.7665 | 1.7604 | 3.5203 | H6 | 2.1186 | 1.0869 | 3.3123 | 2.5075 | 1.7665 | 1.7662 | 4.0120 | H7 | 2.1451 | 1.0947 | 2.7546 | 2.7377 | 1.7604 | 1.7662 | 3.5859 | H8 | 1.9069 | 3.2065 | 0.9597 | 2.2046 | 3.5203 | 4.0120 | 3.5859 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.299 | C1 | C2 | H6 | 110.301 | |
| C1 | C2 | H7 | 111.973 | C1 | O3 | H8 | 108.262 | |
| C2 | C1 | O3 | 113.703 | C2 | C1 | H4 | 120.767 | |
| O3 | C1 | H4 | 116.622 | H5 | C2 | H6 | 108.575 | |
| H5 | C2 | H7 | 107.460 | H6 | C2 | H7 | 108.117 |