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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 | -153.853084 |
| Energy at 298.15K | -153.858159 |
| HF Energy | -153.451485 |
| Nuclear repulsion energy | 75.065331 |
| 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 | 3914 | 3616 | 50.37 | |||
| 2 | A | 3236 | 2989 | 52.55 | |||
| 3 | A | 3221 | 2975 | 14.54 | |||
| 4 | A | 3189 | 2946 | 20.80 | |||
| 5 | A | 3109 | 2871 | 25.21 | |||
| 6 | A | 1579 | 1458 | 1.78 | |||
| 7 | A | 1556 | 1437 | 8.26 | |||
| 8 | A | 1536 | 1418 | 21.03 | |||
| 9 | A | 1473 | 1360 | 0.47 | |||
| 10 | A | 1359 | 1255 | 156.41 | |||
| 11 | A | 1264 | 1168 | 29.86 | |||
| 12 | A | 1119 | 1034 | 22.49 | |||
| 13 | A | 1095 | 1012 | 15.56 | |||
| 14 | A | 976 | 902 | 8.68 | |||
| 15 | A | 691 | 638 | 14.36 | |||
| 16 | A | 426 | 394 | 12.22 | |||
| 17 | A | 366 | 338 | 151.48 | |||
| 18 | A | 196 | 181 | 4.56 |
| A | B | C |
|---|---|---|
| 1.52444 | 0.31758 | 0.27836 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.093 | 0.514 | -0.112 |
| C2 | 1.224 | -0.166 | 0.012 |
| O3 | -1.160 | -0.341 | 0.028 |
| H4 | -0.225 | 1.515 | 0.290 |
| H5 | 1.277 | -1.010 | -0.677 |
| H6 | 2.033 | 0.526 | -0.223 |
| H7 | 1.388 | -0.555 | 1.023 |
| H8 | -1.977 | 0.164 | -0.036 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4872 | 1.3747 | 1.0867 | 2.1258 | 2.1287 | 2.1504 | 1.9183 | C2 | 1.4872 | 2.3909 | 2.2366 | 1.0909 | 1.0900 | 1.0960 | 3.2187 | O3 | 1.3747 | 2.3909 | 2.0948 | 2.6243 | 3.3183 | 2.7447 | 0.9624 | H4 | 1.0867 | 2.2366 | 2.0948 | 3.0931 | 2.5175 | 2.7246 | 2.2368 | H5 | 2.1258 | 1.0909 | 2.6243 | 3.0931 | 1.7712 | 1.7641 | 3.5188 | H6 | 2.1287 | 1.0900 | 3.3183 | 2.5175 | 1.7712 | 1.7706 | 4.0309 | H7 | 2.1504 | 1.0960 | 2.7447 | 2.7246 | 1.7641 | 1.7706 | 3.6009 | H8 | 1.9183 | 3.2187 | 0.9624 | 2.2368 | 3.5188 | 4.0309 | 3.6009 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.141 | C1 | C2 | H6 | 110.422 | |
| C1 | C2 | H7 | 111.816 | C1 | O3 | H8 | 109.057 | |
| C2 | C1 | O3 | 113.264 | C2 | C1 | H4 | 119.862 | |
| O3 | C1 | H4 | 116.168 | H5 | C2 | H6 | 108.612 | |
| H5 | C2 | H7 | 107.548 | H6 | C2 | H7 | 108.194 |