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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 | -170.588723 |
| Energy at 298.15K | -170.595378 |
| HF Energy | -170.083689 |
| Nuclear repulsion energy | 82.203105 |
| 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 | 3885 | 3638 | 15.48 | |||
| 2 | A | 3692 | 3457 | 1.85 | |||
| 3 | A | 3585 | 3358 | 0.69 | |||
| 4 | A | 3227 | 3022 | 31.90 | |||
| 5 | A | 3130 | 2931 | 59.72 | |||
| 6 | A | 1711 | 1602 | 25.99 | |||
| 7 | A | 1568 | 1468 | 0.63 | |||
| 8 | A | 1461 | 1369 | 45.44 | |||
| 9 | A | 1426 | 1335 | 0.69 | |||
| 10 | A | 1408 | 1319 | 4.13 | |||
| 11 | A | 1192 | 1116 | 27.89 | |||
| 12 | A | 1142 | 1069 | 20.04 | |||
| 13 | A | 1049 | 982 | 244.06 | |||
| 14 | A | 931 | 872 | 4.37 | |||
| 15 | A | 876 | 820 | 152.96 | |||
| 16 | A | 484 | 453 | 50.58 | |||
| 17 | A | 434 | 406 | 116.47 | |||
| 18 | A | 313 | 293 | 74.96 |
| A | B | C |
|---|---|---|
| 1.28728 | 0.31870 | 0.28646 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.230 | -0.159 | -0.020 |
| C2 | -0.029 | 0.537 | 0.048 |
| O3 | -1.201 | -0.263 | -0.117 |
| H4 | 1.262 | -0.713 | -0.868 |
| H5 | 1.327 | -0.801 | 0.759 |
| H6 | -0.061 | 1.081 | 0.995 |
| H7 | -0.073 | 1.254 | -0.768 |
| H8 | -1.279 | -0.822 | 0.666 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4403 | 2.4352 | 1.0135 | 1.0135 | 2.0580 | 2.0625 | 2.6844 | C2 | 1.4403 | 1.4286 | 2.0166 | 2.0329 | 1.0927 | 1.0871 | 1.9470 | O3 | 2.4352 | 1.4286 | 2.6135 | 2.7286 | 2.0842 | 1.9999 | 0.9647 | H4 | 1.0135 | 2.0166 | 2.6135 | 1.6306 | 2.9051 | 2.3791 | 2.9700 | H5 | 1.0135 | 2.0329 | 2.7286 | 1.6306 | 2.3503 | 2.9174 | 2.6079 | H6 | 2.0580 | 1.0927 | 2.0842 | 2.9051 | 2.3503 | 1.7709 | 2.2836 | H7 | 2.0625 | 1.0871 | 1.9999 | 2.3791 | 2.9174 | 1.7709 | 2.7966 | H8 | 2.6844 | 1.9470 | 0.9647 | 2.9700 | 2.6079 | 2.2836 | 2.7966 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.168 | N1 | C2 | H6 | 107.894 | |
| N1 | C2 | H7 | 108.581 | C2 | N1 | H4 | 109.309 | |
| C2 | N1 | H5 | 110.680 | C2 | O3 | H8 | 107.290 | |
| O3 | C2 | H6 | 110.801 | O3 | C2 | H7 | 104.483 | |
| H4 | N1 | H5 | 107.112 | H6 | C2 | H7 | 108.667 |