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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 | -133.553311 |
| Energy at 298.15K | -133.558793 |
| HF Energy | -133.077491 |
| Nuclear repulsion energy | 70.904420 |
| 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 | 3654 | 3496 | 4.46 | |||
| 2 | A | 3555 | 3401 | 3.55 | |||
| 3 | A | 3288 | 3146 | 12.24 | |||
| 4 | A | 3201 | 3062 | 7.51 | |||
| 5 | A | 3182 | 3044 | 9.46 | |||
| 6 | A | 1760 | 1684 | 86.06 | |||
| 7 | A | 1661 | 1589 | 22.88 | |||
| 8 | A | 1460 | 1397 | 2.12 | |||
| 9 | A | 1342 | 1283 | 4.36 | |||
| 10 | A | 1312 | 1255 | 24.16 | |||
| 11 | A | 1097 | 1049 | 8.30 | |||
| 12 | A | 1008 | 964 | 23.01 | |||
| 13 | A | 970 | 928 | 1.40 | |||
| 14 | A | 835 | 799 | 60.85 | |||
| 15 | A | 811 | 776 | 181.19 | |||
| 16 | A | 656 | 627 | 92.42 | |||
| 17 | A | 466 | 446 | 3.99 | |||
| 18 | A | 333 | 319 | 48.18 |
| A | B | C |
|---|---|---|
| 1.83213 | 0.32961 | 0.28301 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.254 | -0.201 | 0.019 |
| C2 | 0.068 | 0.438 | -0.003 |
| N3 | -1.202 | -0.167 | -0.107 |
| H4 | 1.320 | -1.296 | 0.028 |
| H5 | 2.188 | 0.367 | 0.008 |
| H6 | 0.035 | 1.535 | -0.019 |
| H7 | -1.172 | -1.153 | 0.154 |
| H8 | -1.891 | 0.300 | 0.481 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3472 | 2.4597 | 1.0969 | 1.0933 | 2.1224 | 2.6099 | 3.2182 | C2 | 1.3472 | 1.4109 | 2.1385 | 2.1211 | 1.0985 | 2.0232 | 2.0229 | N3 | 2.4597 | 1.4109 | 2.7664 | 3.4341 | 2.1064 | 1.0199 | 1.0192 | H4 | 1.0969 | 2.1385 | 2.7664 | 1.8762 | 3.1100 | 2.4994 | 3.6142 | H5 | 1.0933 | 2.1211 | 3.4341 | 1.8762 | 2.4503 | 3.6911 | 4.1070 | H6 | 2.1224 | 1.0985 | 2.1064 | 3.1100 | 2.4503 | 2.9520 | 2.3418 | H7 | 2.6099 | 2.0232 | 1.0199 | 2.4994 | 3.6911 | 2.9520 | 1.6539 | H8 | 3.2182 | 2.0229 | 1.0192 | 3.6142 | 4.1070 | 2.3418 | 1.6539 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.195 | C1 | C2 | H6 | 120.071 | |
| C2 | C1 | H4 | 121.747 | C2 | C1 | H5 | 120.361 | |
| C2 | N3 | H7 | 111.663 | C2 | N3 | H8 | 111.685 | |
| N3 | C2 | H6 | 113.571 | H4 | C1 | H5 | 117.881 | |
| H7 | N3 | H8 | 108.403 |