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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 | -133.535745 |
| Energy at 298.15K | -133.541217 |
| HF Energy | -133.074360 |
| Nuclear repulsion energy | 71.522335 |
| 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 | 3749 | 3504 | 9.92 | |||
| 2 | A | 3630 | 3392 | 8.67 | |||
| 3 | A | 3366 | 3145 | 11.00 | |||
| 4 | A | 3265 | 3051 | 6.39 | |||
| 5 | A | 3253 | 3039 | 11.06 | |||
| 6 | A | 1764 | 1649 | 97.61 | |||
| 7 | A | 1693 | 1582 | 27.22 | |||
| 8 | A | 1501 | 1402 | 2.51 | |||
| 9 | A | 1369 | 1279 | 5.77 | |||
| 10 | A | 1323 | 1236 | 26.77 | |||
| 11 | A | 1103 | 1030 | 9.92 | |||
| 12 | A | 1022 | 955 | 24.85 | |||
| 13 | A | 983 | 918 | 1.75 | |||
| 14 | A | 801 | 749 | 50.86 | |||
| 15 | A | 763 | 713 | 154.11 | |||
| 16 | A | 652 | 610 | 178.94 | |||
| 17 | A | 471 | 440 | 4.12 | |||
| 18 | A | 350 | 327 | 53.14 |
| A | B | C |
|---|---|---|
| 1.87697 | 0.33463 | 0.28698 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.248 | -0.199 | 0.018 |
| C2 | 0.069 | 0.435 | -0.000 |
| N3 | -1.189 | -0.168 | -0.096 |
| H4 | 1.313 | -1.278 | 0.027 |
| H5 | 2.167 | 0.361 | 0.001 |
| H6 | 0.032 | 1.517 | -0.019 |
| H7 | -1.179 | -1.150 | 0.138 |
| H8 | -1.909 | 0.310 | 0.423 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3392 | 2.4389 | 1.0803 | 1.0765 | 2.1038 | 2.6088 | 3.2225 | C2 | 1.3392 | 1.3977 | 2.1176 | 2.0994 | 1.0826 | 2.0221 | 2.0256 | N3 | 2.4389 | 1.3977 | 2.7395 | 3.3980 | 2.0822 | 1.0095 | 1.0081 | H4 | 1.0803 | 2.1176 | 2.7395 | 1.8476 | 3.0749 | 2.4979 | 3.6134 | H5 | 1.0765 | 2.0994 | 3.3980 | 1.8476 | 2.4280 | 3.6734 | 4.0971 | H6 | 2.1038 | 1.0826 | 2.0822 | 3.0749 | 2.4280 | 2.9334 | 2.3273 | H7 | 2.6088 | 2.0221 | 1.0095 | 2.4979 | 3.6734 | 2.9334 | 1.6570 | H8 | 3.2225 | 2.0256 | 1.0081 | 3.6134 | 4.0971 | 2.3273 | 1.6570 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.021 | C1 | C2 | H6 | 120.249 | |
| C2 | C1 | H4 | 121.786 | C2 | C1 | H5 | 120.316 | |
| C2 | N3 | H7 | 113.298 | C2 | N3 | H8 | 113.715 | |
| N3 | C2 | H6 | 113.566 | H4 | C1 | H5 | 117.886 | |
| H7 | N3 | H8 | 110.422 |