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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -338.735819 |
| Energy at 298.15K | -338.745100 |
| HF Energy | -337.722924 |
| Nuclear repulsion energy | 260.079980 |
| 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 | 3244 | 3090 | 2.97 | |||
| 2 | A | 3241 | 3087 | 1.25 | |||
| 3 | A | 3192 | 3040 | 28.88 | |||
| 4 | A | 3188 | 3036 | 0.28 | |||
| 5 | A | 3072 | 2926 | 45.71 | |||
| 6 | A | 3068 | 2922 | 19.35 | |||
| 7 | A | 1799 | 1713 | 173.72 | |||
| 8 | A | 1515 | 1443 | 53.70 | |||
| 9 | A | 1498 | 1427 | 22.00 | |||
| 10 | A | 1495 | 1424 | 0.08 | |||
| 11 | A | 1477 | 1407 | 13.58 | |||
| 12 | A | 1472 | 1402 | 42.26 | |||
| 13 | A | 1428 | 1360 | 0.91 | |||
| 14 | A | 1367 | 1302 | 240.92 | |||
| 15 | A | 1335 | 1272 | 8.48 | |||
| 16 | A | 1274 | 1213 | 2.11 | |||
| 17 | A | 1154 | 1099 | 54.11 | |||
| 18 | A | 1123 | 1069 | 2.44 | |||
| 19 | A | 1056 | 1006 | 10.13 | |||
| 20 | A | 1014 | 966 | 70.40 | |||
| 21 | A | 874 | 832 | 27.78 | |||
| 22 | A | 789 | 752 | 17.01 | |||
| 23 | A | 637 | 607 | 1.47 | |||
| 24 | A | 616 | 587 | 4.90 | |||
| 25 | A | 425 | 405 | 2.88 | |||
| 26 | A | 370 | 352 | 1.49 | |||
| 27 | A | 251 | 239 | 13.25 | |||
| 28 | A | 173 | 165 | 3.44 | |||
| 29 | A | 172 | 164 | 0.53 | |||
| 30 | A | 111 | 106 | 0.03 |
| A | B | C |
|---|---|---|
| 0.17505 | 0.13290 | 0.07891 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.351 | 1.099 | 0.043 |
| O2 | 1.351 | -1.099 | 0.043 |
| H3 | -1.168 | 1.444 | 1.156 |
| H4 | -2.286 | 1.153 | -0.227 |
| H5 | -0.776 | 2.084 | -0.472 |
| C6 | -1.232 | 1.247 | 0.069 |
| H7 | -1.169 | -1.443 | 1.156 |
| H8 | -0.776 | -2.084 | -0.472 |
| H9 | -2.286 | -1.153 | -0.228 |
| C10 | -1.232 | -1.246 | 0.069 |
| N11 | 0.803 | -0.000 | -0.039 |
| N12 | -0.570 | 0.000 | -0.308 |
| O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.1978 | 2.7752 | 3.6471 | 2.4002 | 2.5867 | 3.7483 | 3.8626 | 4.2858 | 3.4887 | 1.2305 | 2.2405 | O2 | 2.1978 | 3.7480 | 4.2858 | 3.8629 | 3.4886 | 2.7760 | 2.3998 | 3.6472 | 2.5869 | 1.2305 | 2.2405 | H3 | 2.7752 | 3.7480 | 1.8017 | 1.7930 | 1.1067 | 2.8867 | 3.9048 | 3.1471 | 2.9021 | 2.7203 | 2.1410 | H4 | 3.6471 | 4.2858 | 1.8017 | 1.7908 | 1.0990 | 3.1460 | 3.5800 | 2.3053 | 2.6370 | 3.3026 | 2.0687 | H5 | 2.4002 | 3.8629 | 1.7930 | 1.7908 | 1.0962 | 3.9047 | 4.1683 | 3.5799 | 3.4048 | 2.6507 | 2.1008 | C6 | 2.5867 | 3.4886 | 1.1067 | 1.0990 | 1.0962 | 2.9017 | 3.4048 | 2.6374 | 2.4929 | 2.3888 | 1.4606 | H7 | 3.7483 | 2.7760 | 2.8867 | 3.1460 | 3.9047 | 2.9017 | 1.7930 | 1.8017 | 1.1067 | 2.7207 | 2.1411 | H8 | 3.8626 | 2.3998 | 3.9048 | 3.5800 | 4.1683 | 3.4048 | 1.7930 | 1.7908 | 1.0962 | 2.6504 | 2.1007 | H9 | 4.2858 | 3.6472 | 3.1471 | 2.3053 | 3.5799 | 2.6374 | 1.8017 | 1.7908 | 1.0990 | 3.3026 | 2.0688 | C10 | 3.4887 | 2.5869 | 2.9021 | 2.6370 | 3.4048 | 2.4929 | 1.1067 | 1.0962 | 1.0990 | 2.3889 | 1.4606 | N11 | 1.2305 | 1.2305 | 2.7203 | 3.3026 | 2.6507 | 2.3888 | 2.7207 | 2.6504 | 3.3026 | 2.3889 | 1.3992 | N12 | 2.2405 | 2.2405 | 2.1410 | 2.0687 | 2.1008 | 1.4606 | 2.1411 | 2.1007 | 2.0688 | 1.4606 | 1.3992 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | N11 | O2 | 126.519 | O1 | N11 | N12 | 116.712 | |
| O2 | N11 | N12 | 116.717 | H3 | C6 | H4 | 109.540 | |
| H3 | C6 | H5 | 108.963 | H3 | C6 | N12 | 112.285 | |
| H4 | C6 | H5 | 109.331 | H4 | C6 | N12 | 106.999 | |
| H5 | C6 | N12 | 109.675 | C6 | N12 | C10 | 117.163 | |
| C6 | N12 | N11 | 113.281 | H7 | C10 | H8 | 108.963 | |
| H7 | C10 | H9 | 109.539 | H7 | C10 | N12 | 112.286 | |
| H8 | C10 | H9 | 109.330 | H8 | C10 | N12 | 109.672 | |
| H9 | C10 | N12 | 107.002 | C10 | N12 | N11 | 113.287 |