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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 | -170.569676 |
| Energy at 298.15K | -170.576325 |
| HF Energy | -170.066226 |
| Nuclear repulsion energy | 81.970920 |
| 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 | 3756 | 3547 | 10.56 | |||
| 2 | A | 3584 | 3384 | 0.45 | |||
| 3 | A | 3493 | 3299 | 0.65 | |||
| 4 | A | 3161 | 2985 | 31.86 | |||
| 5 | A | 3074 | 2903 | 58.12 | |||
| 6 | A | 1734 | 1638 | 28.32 | |||
| 7 | A | 1562 | 1475 | 0.30 | |||
| 8 | A | 1462 | 1380 | 52.07 | |||
| 9 | A | 1425 | 1346 | 0.78 | |||
| 10 | A | 1418 | 1339 | 1.70 | |||
| 11 | A | 1197 | 1130 | 22.34 | |||
| 12 | A | 1144 | 1080 | 19.35 | |||
| 13 | A | 1068 | 1008 | 257.57 | |||
| 14 | A | 932 | 881 | 3.42 | |||
| 15 | A | 904 | 854 | 139.75 | |||
| 16 | A | 485 | 458 | 51.09 | |||
| 17 | A | 425 | 402 | 122.67 | |||
| 18 | A | 312 | 295 | 76.71 |
| A | B | C |
|---|---|---|
| 1.27167 | 0.31840 | 0.28582 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.232 | -0.159 | -0.019 |
| C2 | -0.031 | 0.540 | 0.049 |
| O3 | -1.199 | -0.266 | -0.119 |
| H4 | 1.261 | -0.716 | -0.873 |
| H5 | 1.323 | -0.810 | 0.761 |
| H6 | -0.067 | 1.087 | 1.001 |
| H7 | -0.074 | 1.264 | -0.770 |
| H8 | -1.287 | -0.827 | 0.670 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4453 | 2.4356 | 1.0200 | 1.0202 | 2.0690 | 2.0718 | 2.6955 | C2 | 1.4453 | 1.4286 | 2.0236 | 2.0410 | 1.0989 | 1.0933 | 1.9571 | O3 | 2.4356 | 1.4286 | 2.6120 | 2.7264 | 2.0891 | 2.0073 | 0.9718 | H4 | 1.0200 | 2.0236 | 2.6120 | 1.6380 | 2.9198 | 2.3892 | 2.9806 | H5 | 1.0202 | 2.0410 | 2.7264 | 1.6380 | 2.3646 | 2.9319 | 2.6119 | H6 | 2.0690 | 1.0989 | 2.0891 | 2.9198 | 2.3646 | 1.7796 | 2.2931 | H7 | 2.0718 | 1.0933 | 2.0073 | 2.3892 | 2.9319 | 1.7796 | 2.8132 | H8 | 2.6955 | 1.9571 | 0.9718 | 2.9806 | 2.6119 | 2.2931 | 2.8132 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.874 | N1 | C2 | H6 | 108.048 | |
| N1 | C2 | H7 | 108.605 | C2 | N1 | H4 | 109.118 | |
| C2 | N1 | H5 | 110.562 | C2 | O3 | H8 | 107.715 | |
| O3 | C2 | H6 | 110.815 | O3 | C2 | H7 | 104.708 | |
| H4 | N1 | H5 | 106.808 | H6 | C2 | H7 | 108.545 |