| |
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 | -170.600232 |
| Energy at 298.15K | -170.606890 |
| HF Energy | -170.083849 |
| Nuclear repulsion energy | 82.281263 |
| 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 | 3887 | 3632 | 15.64 | |||
| 2 | A | 3696 | 3454 | 1.97 | |||
| 3 | A | 3589 | 3354 | 0.71 | |||
| 4 | A | 3230 | 3018 | 31.73 | |||
| 5 | A | 3133 | 2927 | 59.52 | |||
| 6 | A | 1713 | 1601 | 26.26 | |||
| 7 | A | 1570 | 1467 | 0.58 | |||
| 8 | A | 1464 | 1368 | 44.88 | |||
| 9 | A | 1428 | 1335 | 0.71 | |||
| 10 | A | 1410 | 1317 | 4.49 | |||
| 11 | A | 1193 | 1115 | 28.43 | |||
| 12 | A | 1144 | 1068 | 20.38 | |||
| 13 | A | 1051 | 982 | 242.70 | |||
| 14 | A | 932 | 871 | 4.40 | |||
| 15 | A | 876 | 818 | 154.84 | |||
| 16 | A | 485 | 453 | 50.87 | |||
| 17 | A | 434 | 406 | 116.64 | |||
| 18 | A | 314 | 293 | 75.20 |
| A | B | C |
|---|---|---|
| 1.28992 | 0.31930 | 0.28701 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.229 | -0.159 | -0.020 |
| C2 | -0.029 | 0.536 | 0.048 |
| O3 | -1.200 | -0.263 | -0.117 |
| H4 | 1.262 | -0.712 | -0.867 |
| H5 | 1.327 | -0.799 | 0.759 |
| H6 | -0.061 | 1.080 | 0.994 |
| H7 | -0.073 | 1.253 | -0.767 |
| H8 | -1.279 | -0.822 | 0.665 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4387 | 2.4327 | 1.0126 | 1.0126 | 2.0559 | 2.0604 | 2.6825 | C2 | 1.4387 | 1.4272 | 2.0153 | 2.0315 | 1.0916 | 1.0860 | 1.9458 | O3 | 2.4327 | 1.4272 | 2.6122 | 2.7272 | 2.0821 | 1.9980 | 0.9641 | H4 | 1.0126 | 2.0153 | 2.6122 | 1.6296 | 2.9027 | 2.3772 | 2.9690 | H5 | 1.0126 | 2.0315 | 2.7272 | 1.6296 | 2.3484 | 2.9149 | 2.6074 | H6 | 2.0559 | 1.0916 | 2.0821 | 2.9027 | 2.3484 | 1.7689 | 2.2821 | H7 | 2.0604 | 1.0860 | 1.9980 | 2.3772 | 2.9149 | 1.7689 | 2.7945 | H8 | 2.6825 | 1.9458 | 0.9641 | 2.9690 | 2.6074 | 2.2821 | 2.7945 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.173 | N1 | C2 | H6 | 107.899 | |
| N1 | C2 | H7 | 108.583 | C2 | N1 | H4 | 109.367 | |
| C2 | N1 | H5 | 110.739 | C2 | O3 | H8 | 107.335 | |
| O3 | C2 | H6 | 110.805 | O3 | C2 | H7 | 104.494 | |
| H4 | N1 | H5 | 107.164 | H6 | C2 | H7 | 108.639 |