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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 | -133.710984 |
| Energy at 298.15K | -133.716452 |
| HF Energy | -133.120120 |
| Nuclear repulsion energy | 71.878820 |
| 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 | 3718 | 3530 | 19.69 | |||
| 2 | A | 3606 | 3424 | 16.22 | |||
| 3 | A | 3307 | 3140 | 7.03 | |||
| 4 | A | 3226 | 3063 | 2.60 | |||
| 5 | A | 3215 | 3052 | 9.32 | |||
| 6 | A | 1734 | 1646 | 130.21 | |||
| 7 | A | 1662 | 1578 | 22.96 | |||
| 8 | A | 1473 | 1398 | 2.11 | |||
| 9 | A | 1349 | 1281 | 10.88 | |||
| 10 | A | 1305 | 1239 | 33.17 | |||
| 11 | A | 1089 | 1034 | 13.61 | |||
| 12 | A | 1021 | 970 | 26.88 | |||
| 13 | A | 972 | 922 | 2.29 | |||
| 14 | A | 842 | 800 | 65.10 | |||
| 15 | A | 737 | 700 | 32.11 | |||
| 16 | A | 616 | 585 | 250.65 | |||
| 17 | A | 467 | 443 | 3.74 | |||
| 18 | A | 355 | 337 | 47.91 |
| A | B | C |
|---|---|---|
| 1.90835 | 0.33771 | 0.28949 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.244 | -0.198 | 0.016 |
| C2 | 0.068 | 0.430 | -0.002 |
| N3 | -1.180 | -0.168 | -0.089 |
| H4 | 1.307 | -1.273 | 0.021 |
| H5 | 2.155 | 0.368 | 0.006 |
| H6 | 0.036 | 1.507 | -0.012 |
| H7 | -1.188 | -1.146 | 0.143 |
| H8 | -1.916 | 0.329 | 0.380 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3333 | 2.4264 | 1.0767 | 1.0729 | 2.0896 | 2.6132 | 3.2237 | C2 | 1.3333 | 1.3865 | 2.1061 | 2.0883 | 1.0774 | 2.0203 | 2.0223 | N3 | 2.4264 | 1.3865 | 2.7237 | 3.3794 | 2.0711 | 1.0055 | 1.0040 | H4 | 1.0767 | 2.1061 | 2.7237 | 1.8472 | 3.0567 | 2.5012 | 3.6166 | H5 | 1.0729 | 2.0883 | 3.3794 | 1.8472 | 2.4059 | 3.6726 | 4.0882 | H6 | 2.0896 | 1.0774 | 2.0711 | 3.0567 | 2.4059 | 2.9257 | 2.3128 | H7 | 2.6132 | 2.0203 | 1.0055 | 2.5012 | 3.6726 | 2.9257 | 1.6616 | H8 | 3.2237 | 2.0223 | 1.0040 | 3.6166 | 4.0882 | 2.3128 | 1.6616 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.271 | C1 | C2 | H6 | 119.800 | |
| C2 | C1 | H4 | 121.465 | C2 | C1 | H5 | 120.036 | |
| C2 | N3 | H7 | 114.323 | C2 | N3 | H8 | 114.606 | |
| N3 | C2 | H6 | 113.815 | H4 | C1 | H5 | 118.488 | |
| H7 | N3 | H8 | 111.556 |