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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 | -131.565541 |
| Energy at 298.15K | -131.570920 |
| HF Energy | -131.391284 |
| Nuclear repulsion energy | 69.739024 |
| 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 | 3821 | 3396 | 4.74 | |||
| 2 | A | 3627 | 3224 | 0.68 | |||
| 3 | A | 3625 | 3222 | 4.25 | |||
| 4 | A | 3518 | 3127 | 1.70 | |||
| 5 | A | 3465 | 3080 | 14.10 | |||
| 6 | A | 1891 | 1681 | 8.27 | |||
| 7 | A | 1829 | 1626 | 19.88 | |||
| 8 | A | 1606 | 1428 | 5.77 | |||
| 9 | A | 1437 | 1278 | 5.35 | |||
| 10 | A | 1423 | 1265 | 1.39 | |||
| 11 | A | 1183 | 1052 | 8.22 | |||
| 12 | A | 1117 | 993 | 12.53 | |||
| 13 | A | 1055 | 938 | 24.05 | |||
| 14 | A | 954 | 848 | 103.71 | |||
| 15 | A | 927 | 824 | 27.83 | |||
| 16 | A | 687 | 610 | 25.21 | |||
| 17 | A | 470 | 418 | 3.93 | |||
| 18 | A | 330 | 294 | 49.91 |
| A | B | C |
|---|---|---|
| 1.72664 | 0.32091 | 0.27578 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.259 | -0.212 | 0.017 |
| C2 | 0.087 | 0.458 | -0.002 |
| N3 | -1.235 | -0.168 | -0.130 |
| H4 | 1.293 | -1.308 | 0.026 |
| H5 | 2.215 | 0.323 | 0.017 |
| H6 | 0.059 | 1.560 | -0.018 |
| H7 | -1.137 | -1.164 | 0.204 |
| H8 | -1.863 | 0.285 | 0.587 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3502 | 2.4994 | 1.0971 | 1.0953 | 2.1402 | 2.5857 | 3.2123 | C2 | 1.3502 | 1.4687 | 2.1390 | 2.1323 | 1.1025 | 2.0425 | 2.0440 | N3 | 2.4994 | 1.4687 | 2.7782 | 3.4883 | 2.1619 | 1.0548 | 1.0551 | H4 | 1.0971 | 2.1390 | 2.7782 | 1.8740 | 3.1228 | 2.4415 | 3.5797 | H5 | 1.0953 | 2.1323 | 3.4883 | 1.8740 | 2.4856 | 3.6723 | 4.1175 | H6 | 2.1402 | 1.1025 | 2.1619 | 3.1228 | 2.4856 | 2.9834 | 2.3843 | H7 | 2.5857 | 2.0425 | 1.0548 | 2.4415 | 3.6723 | 2.9834 | 1.6653 | H8 | 3.2123 | 2.0440 | 1.0551 | 3.5797 | 4.1175 | 2.3843 | 1.6653 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 124.860 | C1 | C2 | H6 | 121.197 | |
| C2 | C1 | H4 | 121.517 | C2 | C1 | H5 | 121.012 | |
| C2 | N3 | H7 | 106.928 | C2 | N3 | H8 | 107.031 | |
| N3 | C2 | H6 | 113.695 | H4 | C1 | H5 | 117.469 | |
| H7 | N3 | H8 | 104.237 |