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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 | -170.723427 |
| Energy at 298.15K | -170.730125 |
| HF Energy | -170.126554 |
| Nuclear repulsion energy | 82.407807 |
| 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 | 3901 | 3700 | 21.55 | |||
| 2 | A | 3655 | 3467 | 2.37 | |||
| 3 | A | 3557 | 3374 | 0.80 | |||
| 4 | A | 3183 | 3019 | 30.38 | |||
| 5 | A | 3089 | 2931 | 61.23 | |||
| 6 | A | 1674 | 1588 | 28.01 | |||
| 7 | A | 1534 | 1455 | 0.19 | |||
| 8 | A | 1462 | 1386 | 43.92 | |||
| 9 | A | 1418 | 1345 | 0.54 | |||
| 10 | A | 1400 | 1328 | 3.20 | |||
| 11 | A | 1202 | 1140 | 22.57 | |||
| 12 | A | 1138 | 1079 | 30.77 | |||
| 13 | A | 1055 | 1001 | 232.89 | |||
| 14 | A | 938 | 890 | 3.39 | |||
| 15 | A | 878 | 832 | 142.96 | |||
| 16 | A | 491 | 466 | 64.38 | |||
| 17 | A | 434 | 412 | 103.77 | |||
| 18 | A | 331 | 314 | 59.27 |
| A | B | C |
|---|---|---|
| 1.28164 | 0.32213 | 0.28850 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.223 | -0.157 | -0.025 |
| C2 | -0.034 | 0.539 | 0.048 |
| O3 | -1.198 | -0.263 | -0.110 |
| H4 | 1.250 | -0.721 | -0.866 |
| H5 | 1.334 | -0.784 | 0.764 |
| H6 | -0.061 | 1.084 | 0.998 |
| H7 | -0.083 | 1.260 | -0.768 |
| H8 | -1.212 | -0.869 | 0.635 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4394 | 2.4254 | 1.0138 | 1.0136 | 2.0580 | 2.0658 | 2.6210 | C2 | 1.4394 | 1.4223 | 2.0183 | 2.0341 | 1.0960 | 1.0899 | 1.9267 | O3 | 2.4254 | 1.4223 | 2.6030 | 2.7290 | 2.0822 | 1.9996 | 0.9595 | H4 | 1.0138 | 2.0183 | 2.6030 | 1.6337 | 2.9075 | 2.3898 | 2.8868 | H5 | 1.0136 | 2.0341 | 2.7290 | 1.6337 | 2.3432 | 2.9214 | 2.5503 | H6 | 2.0580 | 1.0960 | 2.0822 | 2.9075 | 2.3432 | 1.7756 | 2.2954 | H7 | 2.0658 | 1.0899 | 1.9996 | 2.3898 | 2.9214 | 1.7756 | 2.7882 | H8 | 2.6210 | 1.9267 | 0.9595 | 2.8868 | 2.5503 | 2.2954 | 2.7882 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.885 | N1 | C2 | H6 | 107.756 | |
| N1 | C2 | H7 | 108.729 | C2 | N1 | H4 | 109.497 | |
| C2 | N1 | H5 | 110.837 | C2 | O3 | H8 | 106.354 | |
| O3 | C2 | H6 | 110.891 | O3 | C2 | H7 | 104.714 | |
| H4 | N1 | H5 | 107.381 | H6 | C2 | H7 | 108.645 |