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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 | -132.614110 |
| Energy at 298.15K | -132.619434 |
| HF Energy | -132.323850 |
| Nuclear repulsion energy | 70.948499 |
| 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 | 3666 | 3475 | 13.85 | |||
| 2 | A | 3542 | 3357 | 18.15 | |||
| 3 | A | 3287 | 3116 | 13.74 | |||
| 4 | A | 3195 | 3028 | 1.03 | |||
| 5 | A | 3186 | 3020 | 16.78 | |||
| 6 | A | 1750 | 1659 | 58.93 | |||
| 7 | A | 1699 | 1611 | 73.07 | |||
| 8 | A | 1540 | 1459 | 2.72 | |||
| 9 | A | 1391 | 1318 | 10.60 | |||
| 10 | A | 1316 | 1248 | 37.13 | |||
| 11 | A | 1081 | 1025 | 11.93 | |||
| 12 | A | 1024 | 971 | 34.09 | |||
| 13 | A | 997 | 945 | 6.57 | |||
| 14 | A | 817 | 774 | 89.65 | |||
| 15 | A | 705 | 668 | 0.21 | |||
| 16 | A | 494 | 468 | 289.48 | |||
| 17 | A | 478 | 453 | 5.38 | |||
| 18 | A | 319 | 302 | 160.46 |
| A | B | C |
|---|---|---|
| 1.89683 | 0.32704 | 0.28020 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.265 | -0.198 | 0.015 |
| C2 | 0.072 | 0.432 | -0.002 |
| N3 | -1.194 | -0.170 | -0.062 |
| H4 | 1.345 | -1.281 | 0.028 |
| H5 | 2.188 | 0.367 | -0.005 |
| H6 | 0.035 | 1.520 | -0.019 |
| H7 | -1.244 | -1.175 | 0.073 |
| H8 | -1.987 | 0.354 | 0.286 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3486 | 2.4600 | 1.0862 | 1.0823 | 2.1123 | 2.6925 | 3.3089 | C2 | 1.3486 | 1.4040 | 2.1345 | 2.1163 | 1.0878 | 2.0787 | 2.0808 | N3 | 2.4600 | 1.4040 | 2.7730 | 3.4247 | 2.0901 | 1.0146 | 1.0121 | H4 | 1.0862 | 2.1345 | 2.7730 | 1.8508 | 3.0920 | 2.5915 | 3.7203 | H5 | 1.0823 | 2.1163 | 3.4247 | 1.8508 | 2.4419 | 3.7626 | 4.1847 | H6 | 2.1123 | 1.0878 | 2.0901 | 3.0920 | 2.4419 | 2.9837 | 2.3538 | H7 | 2.6925 | 2.0787 | 1.0146 | 2.5915 | 3.7626 | 2.9837 | 1.7127 | H8 | 3.3089 | 2.0808 | 1.0121 | 3.7203 | 4.1847 | 2.3538 | 1.7127 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.679 | C1 | C2 | H6 | 119.837 | |
| C2 | C1 | H4 | 122.127 | C2 | C1 | H5 | 120.666 | |
| C2 | N3 | H7 | 117.610 | C2 | N3 | H8 | 117.996 | |
| N3 | C2 | H6 | 113.421 | H4 | C1 | H5 | 117.195 | |
| H7 | N3 | H8 | 115.359 |