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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.867588 |
| Energy at 298.15K | -170.874171 |
| HF Energy | -170.155561 |
| Nuclear repulsion energy | 82.687986 |
| 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 | 3935 | 3935 | 28.47 | |||
| 2 | A | 3664 | 3664 | 4.63 | |||
| 3 | A | 3580 | 3580 | 2.25 | |||
| 4 | A | 3172 | 3172 | 24.25 | |||
| 5 | A | 3097 | 3097 | 48.02 | |||
| 6 | A | 1696 | 1696 | 27.58 | |||
| 7 | A | 1541 | 1541 | 0.03 | |||
| 8 | A | 1461 | 1461 | 39.93 | |||
| 9 | A | 1422 | 1422 | 0.30 | |||
| 10 | A | 1407 | 1407 | 6.99 | |||
| 11 | A | 1193 | 1193 | 33.86 | |||
| 12 | A | 1140 | 1140 | 38.07 | |||
| 13 | A | 1069 | 1069 | 204.29 | |||
| 14 | A | 929 | 929 | 3.81 | |||
| 15 | A | 849 | 849 | 142.47 | |||
| 16 | A | 491 | 491 | 48.24 | |||
| 17 | A | 387 | 387 | 89.84 | |||
| 18 | A | 283 | 283 | 72.88 |
| A | B | C |
|---|---|---|
| 1.29606 | 0.32320 | 0.28993 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.221 | -0.158 | -0.020 |
| C2 | -0.034 | 0.536 | 0.048 |
| O3 | -1.191 | -0.264 | -0.115 |
| H4 | 1.273 | -0.704 | -0.864 |
| H5 | 1.335 | -0.786 | 0.759 |
| H6 | -0.073 | 1.075 | 0.991 |
| H7 | -0.077 | 1.256 | -0.761 |
| H8 | -1.268 | -0.838 | 0.644 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4355 | 2.4159 | 1.0073 | 1.0071 | 2.0532 | 2.0572 | 2.6636 | C2 | 1.4355 | 1.4160 | 2.0196 | 2.0322 | 1.0876 | 1.0830 | 1.9404 | O3 | 2.4159 | 1.4160 | 2.6131 | 2.7236 | 2.0659 | 1.9919 | 0.9541 | H4 | 1.0073 | 2.0196 | 2.6131 | 1.6267 | 2.9019 | 2.3824 | 2.9577 | H5 | 1.0071 | 2.0322 | 2.7236 | 1.6267 | 2.3456 | 2.9110 | 2.6060 | H6 | 2.0532 | 1.0876 | 2.0659 | 2.9019 | 2.3456 | 1.7609 | 2.2826 | H7 | 2.0572 | 1.0830 | 1.9919 | 2.3824 | 2.9110 | 1.7609 | 2.7879 | H8 | 2.6636 | 1.9404 | 0.9541 | 2.9577 | 2.6060 | 2.2826 | 2.7879 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.829 | N1 | C2 | H6 | 108.139 | |
| N1 | C2 | H7 | 108.736 | C2 | N1 | H4 | 110.301 | |
| C2 | N1 | H5 | 111.394 | C2 | O3 | H8 | 108.335 | |
| O3 | C2 | H6 | 110.530 | O3 | C2 | H7 | 104.923 | |
| H4 | N1 | H5 | 107.710 | H6 | C2 | H7 | 108.442 |