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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 | -208.835959 |
| Energy at 298.15K | -208.841732 |
| HF Energy | -208.059571 |
| Nuclear repulsion energy | 121.839784 |
| 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 | 3780 | 3589 | 46.27 | |||
| 2 | A | 3631 | 3448 | 45.36 | |||
| 3 | A | 3212 | 3049 | 4.02 | |||
| 4 | A | 3176 | 3015 | 8.27 | |||
| 5 | A | 3091 | 2935 | 5.29 | |||
| 6 | A | 1795 | 1704 | 293.53 | |||
| 7 | A | 1625 | 1543 | 98.02 | |||
| 8 | A | 1506 | 1430 | 8.21 | |||
| 9 | A | 1489 | 1414 | 9.96 | |||
| 10 | A | 1413 | 1341 | 100.44 | |||
| 11 | A | 1351 | 1283 | 72.24 | |||
| 12 | A | 1127 | 1070 | 0.21 | |||
| 13 | A | 1060 | 1006 | 2.54 | |||
| 14 | A | 986 | 936 | 9.85 | |||
| 15 | A | 862 | 819 | 2.30 | |||
| 16 | A | 653 | 620 | 9.03 | |||
| 17 | A | 553 | 525 | 16.24 | |||
| 18 | A | 518 | 492 | 5.77 | |||
| 19 | A | 422 | 401 | 3.55 | |||
| 20 | A | 214 | 204 | 204.26 | |||
| 21 | A | 59 | 56 | 2.59 |
| A | B | C |
|---|---|---|
| 0.35972 | 0.31283 | 0.17279 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.362 | -0.310 | -0.000 |
| C2 | -0.077 | 0.150 | -0.010 |
| N3 | -1.000 | -0.858 | -0.033 |
| O4 | -0.397 | 1.327 | 0.005 |
| H5 | 1.975 | 0.454 | -0.467 |
| H6 | 1.688 | -0.426 | 1.032 |
| H7 | 1.497 | -1.258 | -0.515 |
| H8 | -1.964 | -0.608 | 0.100 |
| H9 | -0.728 | -1.813 | 0.101 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5109 | 2.4250 | 2.4023 | 1.0845 | 1.0891 | 1.0875 | 3.3404 | 2.5762 | C2 | 1.5109 | 1.3667 | 1.2193 | 2.1241 | 2.1295 | 2.1717 | 2.0358 | 2.0707 | N3 | 2.4250 | 1.3667 | 2.2666 | 3.2798 | 2.9236 | 2.5742 | 1.0045 | 1.0017 | O4 | 2.4023 | 1.2193 | 2.2666 | 2.5707 | 2.9113 | 3.2461 | 2.4910 | 3.1581 | H5 | 1.0845 | 2.1241 | 3.2798 | 2.5707 | 1.7620 | 1.7779 | 4.1180 | 3.5726 | H6 | 1.0891 | 2.1295 | 2.9236 | 2.9113 | 1.7620 | 1.7672 | 3.7732 | 2.9372 | H7 | 1.0875 | 2.1717 | 2.5742 | 3.2461 | 1.7779 | 1.7672 | 3.5744 | 2.3742 | H8 | 3.3404 | 2.0358 | 1.0045 | 2.4910 | 4.1180 | 3.7732 | 3.5744 | 1.7258 | H9 | 2.5762 | 2.0707 | 1.0017 | 3.1581 | 3.5726 | 2.9372 | 2.3742 | 1.7258 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 114.758 | C1 | C2 | O4 | 122.901 | |
| C2 | C1 | H5 | 108.738 | C2 | C1 | H6 | 108.894 | |
| C2 | C1 | H7 | 112.366 | C2 | N3 | H8 | 117.494 | |
| C2 | N3 | H9 | 121.153 | N3 | C2 | O4 | 122.340 | |
| H5 | C1 | H6 | 108.316 | H5 | C1 | H7 | 109.881 | |
| H6 | C1 | H7 | 108.561 | H8 | N3 | H9 | 118.697 |