| |
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 | -208.631256 |
| Energy at 298.15K | -208.637147 |
| HF Energy | -207.987698 |
| Nuclear repulsion energy | 121.721928 |
| 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 | 3853 | 3585 | 35.44 | |||
| 2 | A | 3720 | 3461 | 37.77 | |||
| 3 | A | 3279 | 3051 | 5.94 | |||
| 4 | A | 3224 | 3000 | 12.01 | |||
| 5 | A | 3146 | 2928 | 6.22 | |||
| 6 | A | 1894 | 1763 | 307.53 | |||
| 7 | A | 1691 | 1573 | 107.34 | |||
| 8 | A | 1548 | 1441 | 7.62 | |||
| 9 | A | 1543 | 1436 | 7.80 | |||
| 10 | A | 1471 | 1369 | 85.75 | |||
| 11 | A | 1395 | 1298 | 94.12 | |||
| 12 | A | 1175 | 1093 | 0.53 | |||
| 13 | A | 1093 | 1017 | 4.58 | |||
| 14 | A | 1019 | 948 | 9.14 | |||
| 15 | A | 882 | 820 | 1.38 | |||
| 16 | A | 643 | 598 | 26.55 | |||
| 17 | A | 567 | 528 | 20.29 | |||
| 18 | A | 520 | 484 | 22.54 | |||
| 19 | A | 427 | 398 | 6.59 | |||
| 20 | A | 322 | 300 | 257.76 | |||
| 21 | A | 36 | 33 | 0.16 |
| A | B | C |
|---|---|---|
| 0.35998 | 0.31090 | 0.17244 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.369 | -0.300 | -0.000 |
| C2 | 0.080 | 0.155 | 0.001 |
| N3 | 0.993 | -0.867 | -0.032 |
| O4 | 0.408 | 1.326 | 0.004 |
| H5 | -2.005 | 0.576 | -0.057 |
| H6 | -1.567 | -0.953 | -0.849 |
| H7 | -1.595 | -0.853 | 0.910 |
| H8 | 1.961 | -0.626 | 0.070 |
| H9 | 0.723 | -1.821 | 0.110 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5184 | 2.4288 | 2.4087 | 1.0838 | 1.0893 | 1.0896 | 3.3467 | 2.5892 | C2 | 1.5184 | 1.3707 | 1.2162 | 2.1275 | 2.1596 | 2.1562 | 2.0383 | 2.0811 | N3 | 2.4288 | 1.3707 | 2.2697 | 3.3267 | 2.6884 | 2.7542 | 1.0032 | 1.0015 | O4 | 2.4087 | 1.2162 | 2.2697 | 2.5280 | 3.1345 | 3.0961 | 2.4954 | 3.1645 | H5 | 1.0838 | 2.1275 | 3.3267 | 2.5280 | 1.7763 | 1.7742 | 4.1462 | 3.6355 | H6 | 1.0893 | 2.1596 | 2.6884 | 3.1345 | 1.7763 | 1.7626 | 3.6607 | 2.6308 | H7 | 1.0896 | 2.1562 | 2.7542 | 3.0961 | 1.7742 | 1.7626 | 3.6615 | 2.6367 | H8 | 3.3467 | 2.0383 | 1.0032 | 2.4954 | 4.1462 | 3.6607 | 3.6615 | 1.7208 | H9 | 2.5892 | 2.0811 | 1.0015 | 3.1645 | 3.6355 | 2.6308 | 2.6367 | 1.7208 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 114.330 | C1 | C2 | O4 | 123.106 | |
| C2 | C1 | H5 | 108.541 | C2 | C1 | H6 | 110.743 | |
| C2 | C1 | H7 | 110.463 | C2 | N3 | H8 | 117.491 | |
| C2 | N3 | H9 | 121.858 | N3 | C2 | O4 | 122.547 | |
| H5 | C1 | H6 | 109.653 | H5 | C1 | H7 | 109.442 | |
| H6 | C1 | H7 | 107.988 | H8 | N3 | H9 | 118.264 |