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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -132.609019 |
| Energy at 298.15K | -132.614353 |
| HF Energy | -132.323805 |
| Nuclear repulsion energy | 70.937036 |
| 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 | 3665 | 3498 | 13.64 | |||
| 2 | A | 3540 | 3379 | 17.87 | |||
| 3 | A | 3286 | 3137 | 13.81 | |||
| 4 | A | 3194 | 3049 | 1.09 | |||
| 5 | A | 3186 | 3041 | 16.77 | |||
| 6 | A | 1750 | 1671 | 58.52 | |||
| 7 | A | 1698 | 1621 | 72.75 | |||
| 8 | A | 1539 | 1469 | 2.74 | |||
| 9 | A | 1390 | 1327 | 10.50 | |||
| 10 | A | 1316 | 1256 | 36.96 | |||
| 11 | A | 1081 | 1032 | 11.76 | |||
| 12 | A | 1024 | 977 | 34.23 | |||
| 13 | A | 996 | 951 | 6.54 | |||
| 14 | A | 817 | 780 | 89.40 | |||
| 15 | A | 704 | 672 | 0.23 | |||
| 16 | A | 495 | 473 | 292.28 | |||
| 17 | A | 478 | 456 | 4.86 | |||
| 18 | A | 320 | 305 | 158.82 |
| A | B | C |
|---|---|---|
| 1.89584 | 0.32694 | 0.28012 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.265 | -0.198 | 0.015 |
| C2 | 0.072 | 0.433 | -0.002 |
| N3 | -1.194 | -0.170 | -0.063 |
| H4 | 1.345 | -1.281 | 0.028 |
| H5 | 2.188 | 0.366 | -0.005 |
| H6 | 0.035 | 1.520 | -0.019 |
| H7 | -1.244 | -1.175 | 0.073 |
| H8 | -1.986 | 0.354 | 0.288 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3488 | 2.4605 | 1.0863 | 1.0824 | 2.1126 | 2.6923 | 3.3088 | C2 | 1.3488 | 1.4044 | 2.1348 | 2.1166 | 1.0879 | 2.0787 | 2.0808 | N3 | 2.4605 | 1.4044 | 2.7734 | 3.4253 | 2.0905 | 1.0147 | 1.0123 | H4 | 1.0863 | 2.1348 | 2.7734 | 1.8511 | 3.0924 | 2.5912 | 3.7200 | H5 | 1.0824 | 2.1166 | 3.4253 | 1.8511 | 2.4422 | 3.7626 | 4.1847 | H6 | 2.1126 | 1.0879 | 2.0905 | 3.0924 | 2.4422 | 2.9839 | 2.3541 | H7 | 2.6923 | 2.0787 | 1.0147 | 2.5912 | 3.7626 | 2.9839 | 1.7127 | H8 | 3.3088 | 2.0808 | 1.0123 | 3.7200 | 4.1847 | 2.3541 | 1.7127 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.676 | C1 | C2 | H6 | 119.840 | |
| C2 | C1 | H4 | 122.128 | C2 | C1 | H5 | 120.662 | |
| C2 | N3 | H7 | 117.563 | C2 | N3 | H8 | 117.949 | |
| N3 | C2 | H6 | 113.419 | H4 | C1 | H5 | 117.197 | |
| H7 | N3 | H8 | 115.333 |