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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 | -154.135016 |
| Energy at 298.15K | -154.140007 |
| HF Energy | -153.518237 |
| Nuclear repulsion energy | 74.931768 |
| 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 | 3856 | 3658 | ||||
| 2 | A | 3144 | 2982 | ||||
| 3 | A | 3121 | 2961 | ||||
| 4 | A | 3072 | 2914 | ||||
| 5 | A | 2987 | 2833 | ||||
| 6 | A | 1499 | 1422 | ||||
| 7 | A | 1475 | 1400 | ||||
| 8 | A | 1462 | 1387 | ||||
| 9 | A | 1394 | 1322 | ||||
| 10 | A | 1288 | 1222 | ||||
| 11 | A | 1214 | 1152 | ||||
| 12 | A | 1068 | 1013 | ||||
| 13 | A | 1032 | 979 | ||||
| 14 | A | 933 | 885 | ||||
| 15 | A | 616 | 584 | ||||
| 16 | A | 407 | 386 | ||||
| 17 | A | 367 | 348 | ||||
| 18 | A | 187 | 178 |
| A | B | C |
|---|---|---|
| 1.52476 | 0.31571 | 0.27670 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.092 | 0.511 | -0.107 |
| C2 | 1.227 | -0.165 | 0.013 |
| O3 | -1.166 | -0.343 | 0.021 |
| H4 | -0.231 | 1.522 | 0.264 |
| H5 | 1.291 | -1.005 | -0.683 |
| H6 | 2.033 | 0.535 | -0.213 |
| H7 | 1.395 | -0.563 | 1.024 |
| H8 | -1.970 | 0.182 | 0.008 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4876 | 1.3787 | 1.0861 | 2.1311 | 2.1276 | 2.1547 | 1.9104 | C2 | 1.4876 | 2.4003 | 2.2446 | 1.0926 | 1.0906 | 1.0986 | 3.2166 | O3 | 1.3787 | 2.4003 | 2.1012 | 2.6398 | 3.3256 | 2.7590 | 0.9608 | H4 | 1.0861 | 2.2446 | 2.1012 | 3.0983 | 2.5156 | 2.7509 | 2.2105 | H5 | 2.1311 | 1.0926 | 2.6398 | 3.0983 | 1.7727 | 1.7658 | 3.5384 | H6 | 2.1276 | 1.0906 | 3.3256 | 2.5156 | 1.7727 | 1.7721 | 4.0247 | H7 | 2.1547 | 1.0986 | 2.7590 | 2.7509 | 1.7658 | 1.7721 | 3.5929 | H8 | 1.9104 | 3.2166 | 0.9608 | 2.2105 | 3.5384 | 4.0247 | 3.5929 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.434 | C1 | C2 | H6 | 110.266 | |
| C1 | C2 | H7 | 111.969 | C1 | O3 | H8 | 108.160 | |
| C2 | C1 | O3 | 113.683 | C2 | C1 | H4 | 120.609 | |
| O3 | C1 | H4 | 116.459 | H5 | C2 | H6 | 108.574 | |
| H5 | C2 | H7 | 107.392 | H6 | C2 | H7 | 108.087 |