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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 | -338.855437 |
| Energy at 298.15K | -338.864782 |
| HF Energy | -337.783352 |
| Nuclear repulsion energy | 260.781920 |
| 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 | 3230 | 3069 | 3.49 | |||
| 2 | A | 3228 | 3067 | 1.56 | |||
| 3 | A | 3178 | 3020 | 30.06 | |||
| 4 | A | 3173 | 3015 | 0.25 | |||
| 5 | A | 3065 | 2912 | 48.24 | |||
| 6 | A | 3061 | 2909 | 16.92 | |||
| 7 | A | 1785 | 1696 | 195.33 | |||
| 8 | A | 1538 | 1461 | 49.26 | |||
| 9 | A | 1520 | 1444 | 15.73 | |||
| 10 | A | 1518 | 1442 | 0.08 | |||
| 11 | A | 1501 | 1426 | 12.19 | |||
| 12 | A | 1495 | 1421 | 33.31 | |||
| 13 | A | 1456 | 1384 | 3.19 | |||
| 14 | A | 1368 | 1300 | 257.56 | |||
| 15 | A | 1332 | 1266 | 7.32 | |||
| 16 | A | 1286 | 1222 | 1.44 | |||
| 17 | A | 1177 | 1119 | 62.90 | |||
| 18 | A | 1142 | 1085 | 2.34 | |||
| 19 | A | 1068 | 1015 | 9.77 | |||
| 20 | A | 1019 | 968 | 75.48 | |||
| 21 | A | 877 | 833 | 25.14 | |||
| 22 | A | 789 | 750 | 16.16 | |||
| 23 | A | 640 | 608 | 1.71 | |||
| 24 | A | 618 | 587 | 5.37 | |||
| 25 | A | 426 | 405 | 2.76 | |||
| 26 | A | 369 | 350 | 1.51 | |||
| 27 | A | 261 | 248 | 14.55 | |||
| 28 | A | 189 | 180 | 3.37 | |||
| 29 | A | 175 | 166 | 0.44 | |||
| 30 | A | 112 | 107 | 0.08 |
| A | B | C |
|---|---|---|
| 0.17656 | 0.13304 | 0.07925 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.350 | 1.095 | 0.044 |
| O2 | 1.350 | -1.095 | 0.044 |
| H3 | -1.175 | 1.422 | 1.151 |
| H4 | -2.276 | 1.148 | -0.233 |
| H5 | -0.775 | 2.077 | -0.455 |
| C6 | -1.232 | 1.241 | 0.070 |
| H7 | -1.176 | -1.421 | 1.151 |
| H8 | -0.775 | -2.077 | -0.454 |
| H9 | -2.276 | -1.148 | -0.234 |
| C10 | -1.233 | -1.241 | 0.069 |
| N11 | 0.802 | -0.000 | -0.038 |
| N12 | -0.568 | 0.000 | -0.313 |
| O1 | O2 | H3 | H4 | H5 | C6 | H7 | H8 | H9 | C10 | N11 | N12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 2.1891 | 2.7769 | 3.6371 | 2.3943 | 2.5870 | 3.7334 | 3.8501 | 4.2727 | 3.4826 | 1.2272 | 2.2368 | O2 | 2.1891 | 3.7330 | 4.2726 | 3.8504 | 3.4826 | 2.7780 | 2.3937 | 3.6372 | 2.5872 | 1.2272 | 2.2369 | H3 | 2.7769 | 3.7330 | 1.7890 | 1.7801 | 1.0978 | 2.8426 | 3.8700 | 3.1197 | 2.8747 | 2.7098 | 2.1288 | H4 | 3.6371 | 4.2726 | 1.7890 | 1.7787 | 1.0904 | 3.1182 | 3.5639 | 2.2962 | 2.6246 | 3.2904 | 2.0597 | H5 | 2.3943 | 3.8504 | 1.7801 | 1.7787 | 1.0872 | 3.8698 | 4.1537 | 3.5639 | 3.3904 | 2.6409 | 2.0921 | C6 | 2.5870 | 3.4826 | 1.0978 | 1.0904 | 1.0872 | 2.8743 | 3.3905 | 2.6251 | 2.4828 | 2.3854 | 1.4592 | H7 | 3.7334 | 2.7780 | 2.8426 | 3.1182 | 3.8698 | 2.8743 | 1.7801 | 1.7890 | 1.0978 | 2.7104 | 2.1288 | H8 | 3.8501 | 2.3937 | 3.8700 | 3.5639 | 4.1537 | 3.3905 | 1.7801 | 1.7787 | 1.0872 | 2.6404 | 2.0920 | H9 | 4.2727 | 3.6372 | 3.1197 | 2.2962 | 3.5639 | 2.6251 | 1.7890 | 1.7787 | 1.0904 | 3.2904 | 2.0598 | C10 | 3.4826 | 2.5872 | 2.8747 | 2.6246 | 3.3904 | 2.4828 | 1.0978 | 1.0872 | 1.0904 | 2.3855 | 1.4591 | N11 | 1.2272 | 1.2272 | 2.7098 | 3.2904 | 2.6409 | 2.3854 | 2.7104 | 2.6404 | 3.2904 | 2.3855 | 1.3964 | N12 | 2.2368 | 2.2369 | 2.1288 | 2.0597 | 2.0921 | 1.4592 | 2.1288 | 2.0920 | 2.0598 | 1.4591 | 1.3964 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | N11 | O2 | 126.239 | O1 | N11 | N12 | 116.843 | |
| O2 | N11 | N12 | 116.848 | H3 | C6 | H4 | 109.689 | |
| H3 | C6 | H5 | 109.113 | H3 | C6 | N12 | 111.949 | |
| H4 | C6 | H5 | 109.536 | H4 | C6 | N12 | 106.888 | |
| H5 | C6 | N12 | 109.626 | C6 | N12 | C10 | 116.593 | |
| C6 | N12 | N11 | 113.288 | H7 | C10 | H8 | 109.114 | |
| H7 | C10 | H9 | 109.689 | H7 | C10 | N12 | 111.949 | |
| H8 | C10 | H9 | 109.534 | H8 | C10 | N12 | 109.623 | |
| H9 | C10 | N12 | 106.891 | C10 | N12 | N11 | 113.294 |