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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 | -170.604246 |
| Energy at 298.15K | -170.610921 |
| HF Energy | -170.089484 |
| Nuclear repulsion energy | 82.120745 |
| 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 | 3844 | 3653 | 20.53 | |||
| 2 | A | 3616 | 3437 | 1.21 | |||
| 3 | A | 3519 | 3344 | 0.52 | |||
| 4 | A | 3181 | 3023 | 34.41 | |||
| 5 | A | 3082 | 2929 | 67.63 | |||
| 6 | A | 1669 | 1587 | 19.13 | |||
| 7 | A | 1517 | 1441 | 0.46 | |||
| 8 | A | 1443 | 1371 | 48.26 | |||
| 9 | A | 1407 | 1338 | 2.01 | |||
| 10 | A | 1393 | 1324 | 1.56 | |||
| 11 | A | 1188 | 1130 | 25.52 | |||
| 12 | A | 1141 | 1084 | 23.77 | |||
| 13 | A | 1061 | 1009 | 231.45 | |||
| 14 | A | 928 | 882 | 3.86 | |||
| 15 | A | 896 | 851 | 116.77 | |||
| 16 | A | 484 | 460 | 53.49 | |||
| 17 | A | 431 | 410 | 100.36 | |||
| 18 | A | 319 | 303 | 58.77 |
| A | B | C |
|---|---|---|
| 1.27438 | 0.32017 | 0.28713 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.233 | -0.155 | -0.021 |
| C2 | -0.034 | 0.537 | 0.048 |
| O3 | -1.198 | -0.264 | -0.115 |
| H4 | 1.236 | -0.731 | -0.867 |
| H5 | 1.303 | -0.814 | 0.758 |
| H6 | -0.062 | 1.092 | 1.004 |
| H7 | -0.078 | 1.266 | -0.773 |
| H8 | -1.243 | -0.838 | 0.662 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4447 | 2.4346 | 1.0226 | 1.0226 | 2.0691 | 2.0742 | 2.6570 | C2 | 1.4447 | 1.4226 | 2.0136 | 2.0282 | 1.1054 | 1.0993 | 1.9310 | O3 | 2.4346 | 1.4226 | 2.5890 | 2.7046 | 2.0932 | 2.0078 | 0.9670 | H4 | 1.0226 | 2.0136 | 2.5890 | 1.6277 | 2.9160 | 2.3920 | 2.9136 | H5 | 1.0226 | 2.0282 | 2.7046 | 1.6277 | 2.3567 | 2.9284 | 2.5470 | H6 | 2.0691 | 1.1054 | 2.0932 | 2.9160 | 2.3567 | 1.7855 | 2.2880 | H7 | 2.0742 | 1.0993 | 2.0078 | 2.3920 | 2.9284 | 1.7855 | 2.8010 | H8 | 2.6570 | 1.9310 | 0.9670 | 2.9136 | 2.5470 | 2.2880 | 2.8010 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.218 | N1 | C2 | H6 | 107.719 | |
| N1 | C2 | H7 | 108.474 | C2 | N1 | H4 | 108.175 | |
| C2 | N1 | H5 | 109.388 | C2 | O3 | H8 | 106.250 | |
| O3 | C2 | H6 | 111.171 | O3 | C2 | H7 | 104.800 | |
| H4 | N1 | H5 | 105.469 | H6 | C2 | H7 | 108.165 |