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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 | -208.733602 |
| Energy at 298.15K | -208.739625 |
| HF Energy | -208.023637 |
| Nuclear repulsion energy | 121.576619 |
| 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 | 3779 | 3579 | 29.84 | |||
| 2 | A | 3643 | 3450 | 32.55 | |||
| 3 | A | 3220 | 3049 | 5.22 | |||
| 4 | A | 3177 | 3008 | 10.66 | |||
| 5 | A | 3092 | 2929 | 5.76 | |||
| 6 | A | 1823 | 1726 | 282.21 | |||
| 7 | A | 1693 | 1603 | 90.95 | |||
| 8 | A | 1526 | 1445 | 11.66 | |||
| 9 | A | 1515 | 1435 | 12.29 | |||
| 10 | A | 1441 | 1365 | 100.15 | |||
| 11 | A | 1373 | 1300 | 91.93 | |||
| 12 | A | 1166 | 1105 | 0.42 | |||
| 13 | A | 1077 | 1020 | 4.26 | |||
| 14 | A | 1001 | 948 | 8.87 | |||
| 15 | A | 870 | 824 | 2.64 | |||
| 16 | A | 659 | 624 | 29.80 | |||
| 17 | A | 565 | 535 | 22.68 | |||
| 18 | A | 517 | 490 | 27.72 | |||
| 19 | A | 429 | 406 | 22.65 | |||
| 20 | A | 390 | 369 | 230.83 | |||
| 21 | A | 71 | 67 | 0.89 |
| A | B | C |
|---|---|---|
| 0.35835 | 0.31101 | 0.17215 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.368 | -0.298 | -0.001 |
| C2 | 0.079 | 0.153 | -0.007 |
| N3 | 0.994 | -0.871 | -0.054 |
| O4 | 0.412 | 1.324 | 0.009 |
| H5 | -1.993 | 0.534 | -0.317 |
| H6 | -1.533 | -1.154 | -0.658 |
| H7 | -1.659 | -0.584 | 1.014 |
| H8 | 1.950 | -0.615 | 0.129 |
| H9 | 0.718 | -1.806 | 0.186 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5155 | 2.4313 | 2.4085 | 1.0879 | 1.0915 | 1.0934 | 3.3362 | 2.5805 | C2 | 1.5155 | 1.3741 | 1.2180 | 2.1289 | 2.1745 | 2.1459 | 2.0277 | 2.0697 | N3 | 2.4313 | 1.3741 | 2.2719 | 3.3114 | 2.6140 | 2.8745 | 1.0066 | 1.0046 | O4 | 2.4085 | 1.2180 | 2.2719 | 2.5519 | 3.2199 | 2.9898 | 2.4785 | 3.1504 | H5 | 1.0879 | 2.1289 | 3.3114 | 2.5519 | 1.7822 | 1.7701 | 4.1314 | 3.6162 | H6 | 1.0915 | 2.1745 | 2.6140 | 3.2199 | 1.7822 | 1.7713 | 3.6119 | 2.4909 | H7 | 1.0934 | 2.1459 | 2.8745 | 2.9898 | 1.7701 | 1.7713 | 3.7165 | 2.7980 | H8 | 3.3362 | 2.0277 | 1.0066 | 2.4785 | 4.1314 | 3.6119 | 3.7165 | 1.7153 | H9 | 2.5805 | 2.0697 | 1.0046 | 3.1504 | 3.6162 | 2.4909 | 2.7980 | 1.7153 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 114.488 | C1 | C2 | O4 | 123.183 | |
| C2 | C1 | H5 | 108.607 | C2 | C1 | H6 | 112.020 | |
| C2 | C1 | H7 | 109.619 | C2 | N3 | H8 | 115.947 | |
| C2 | N3 | H9 | 120.142 | N3 | C2 | O4 | 122.321 | |
| H5 | C1 | H6 | 109.720 | H5 | C1 | H7 | 108.483 | |
| H6 | C1 | H7 | 108.329 | H8 | N3 | H9 | 117.052 |