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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -338.811353 |
| Energy at 298.15K | -338.820713 |
| HF Energy | -337.774635 |
| Nuclear repulsion energy | 260.776925 |
| 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 | 3238 | 3077 | 3.58 | |||
| 2 | A | 3235 | 3074 | 1.20 | |||
| 3 | A | 3185 | 3027 | 29.91 | |||
| 4 | A | 3180 | 3022 | 0.22 | |||
| 5 | A | 3070 | 2918 | 47.67 | |||
| 6 | A | 3067 | 2914 | 16.62 | |||
| 7 | A | 1784 | 1696 | 191.77 | |||
| 8 | A | 1555 | 1478 | 54.48 | |||
| 9 | A | 1536 | 1459 | 18.84 | |||
| 10 | A | 1533 | 1457 | 0.18 | |||
| 11 | A | 1518 | 1443 | 13.02 | |||
| 12 | A | 1514 | 1439 | 26.92 | |||
| 13 | A | 1475 | 1402 | 6.78 | |||
| 14 | A | 1371 | 1303 | 263.45 | |||
| 15 | A | 1333 | 1267 | 6.89 | |||
| 16 | A | 1292 | 1228 | 1.31 | |||
| 17 | A | 1183 | 1124 | 60.06 | |||
| 18 | A | 1150 | 1093 | 2.41 | |||
| 19 | A | 1074 | 1021 | 10.70 | |||
| 20 | A | 1020 | 970 | 79.91 | |||
| 21 | A | 877 | 834 | 24.04 | |||
| 22 | A | 790 | 751 | 17.04 | |||
| 23 | A | 642 | 610 | 1.77 | |||
| 24 | A | 619 | 588 | 5.59 | |||
| 25 | A | 433 | 412 | 2.94 | |||
| 26 | A | 371 | 353 | 1.38 | |||
| 27 | A | 265 | 252 | 15.75 | |||
| 28 | A | 190 | 181 | 3.32 | |||
| 29 | A | 182 | 173 | 0.54 | |||
| 30 | A | 112 | 106 | 0.08 |
| A | B | C |
|---|---|---|
| 0.17649 | 0.13304 | 0.07923 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.350 | -1.096 | 0.030 |
| O2 | -1.350 | 1.096 | 0.030 |
| H3 | 1.182 | -1.494 | 1.124 |
| H4 | 2.270 | -1.148 | -0.250 |
| H5 | 0.766 | -2.059 | -0.508 |
| C6 | 1.230 | -1.254 | 0.055 |
| H7 | 1.182 | 1.494 | 1.124 |
| H8 | 0.767 | 2.059 | -0.508 |
| H9 | 2.271 | 1.148 | -0.250 |
| C10 | 1.230 | 1.254 | 0.055 |
| N11 | -0.795 | 0.000 | -0.014 |
| N12 | 0.565 | 0.000 | -0.253 |
| O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.1928 | 2.7867 | 3.6313 | 2.3863 | 2.5850 | 3.7837 | 3.8374 | 4.2687 | 3.4905 | 1.2296 | 2.2243 | O2 | 2.1928 | 3.7837 | 4.2687 | 3.8373 | 3.4905 | 2.7869 | 2.3865 | 3.6314 | 2.5851 | 1.2297 | 2.2244 | H3 | 2.7867 | 3.7837 | 1.7866 | 1.7771 | 1.0964 | 2.9871 | 3.9319 | 3.1704 | 2.9490 | 2.7268 | 2.1236 | H4 | 3.6313 | 4.2687 | 1.7866 | 1.7772 | 1.0892 | 3.1704 | 3.5518 | 2.2963 | 2.6358 | 3.2816 | 2.0561 | H5 | 2.3863 | 3.8373 | 1.7771 | 1.7772 | 1.0864 | 3.9319 | 4.1182 | 3.5518 | 3.3930 | 2.6308 | 2.0846 | C6 | 2.5850 | 3.4905 | 1.0964 | 1.0892 | 1.0864 | 2.9490 | 3.3930 | 2.6358 | 2.5089 | 2.3831 | 1.4532 | H7 | 3.7837 | 2.7869 | 2.9871 | 3.1704 | 3.9319 | 2.9490 | 1.7771 | 1.7866 | 1.0964 | 2.7269 | 2.1236 | H8 | 3.8374 | 2.3865 | 3.9319 | 3.5518 | 4.1182 | 3.3930 | 1.7771 | 1.7772 | 1.0864 | 2.6309 | 2.0846 | H9 | 4.2687 | 3.6314 | 3.1704 | 2.2963 | 3.5518 | 2.6358 | 1.7866 | 1.7772 | 1.0892 | 3.2816 | 2.0561 | C10 | 3.4905 | 2.5851 | 2.9490 | 2.6358 | 3.3930 | 2.5089 | 1.0964 | 1.0864 | 1.0892 | 2.3832 | 1.4532 | N11 | 1.2296 | 1.2297 | 2.7268 | 3.2816 | 2.6308 | 2.3831 | 2.7269 | 2.6309 | 3.2816 | 2.3832 | 1.3804 | N12 | 2.2243 | 2.2244 | 2.1236 | 2.0561 | 2.0846 | 1.4532 | 2.1236 | 2.0846 | 2.0561 | 1.4532 | 1.3804 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | N11 | O2 | 126.155 | O1 | N11 | N12 | 116.791 | |
| O2 | N11 | N12 | 116.796 | H3 | C6 | H4 | 109.661 | |
| H3 | C6 | H5 | 109.002 | H3 | C6 | N12 | 112.037 | |
| H4 | C6 | H5 | 109.546 | H4 | C6 | N12 | 107.071 | |
| H5 | C6 | N12 | 109.488 | C6 | N12 | C10 | 119.362 | |
| C6 | N12 | N11 | 114.474 | H7 | C10 | H8 | 109.002 | |
| H7 | C10 | H9 | 109.661 | H7 | C10 | N12 | 112.037 | |
| H8 | C10 | H9 | 109.546 | H8 | C10 | N12 | 109.489 | |
| H9 | C10 | N12 | 107.071 | C10 | N12 | N11 | 114.477 |