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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 | -170.734934 |
| Energy at 298.15K | -170.741557 |
| HF Energy | -170.156036 |
| Nuclear repulsion energy | 82.993261 |
| 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 | 4027 | 4027 | 35.25 | |||
| 2 | A | 3745 | 3745 | 6.14 | |||
| 3 | A | 3658 | 3658 | 2.82 | |||
| 4 | A | 3230 | 3230 | 27.52 | |||
| 5 | A | 3155 | 3155 | 52.66 | |||
| 6 | A | 1732 | 1732 | 29.76 | |||
| 7 | A | 1579 | 1579 | 0.06 | |||
| 8 | A | 1493 | 1493 | 42.32 | |||
| 9 | A | 1451 | 1451 | 0.15 | |||
| 10 | A | 1434 | 1434 | 8.94 | |||
| 11 | A | 1214 | 1214 | 43.49 | |||
| 12 | A | 1162 | 1162 | 41.15 | |||
| 13 | A | 1094 | 1094 | 212.58 | |||
| 14 | A | 948 | 948 | 3.54 | |||
| 15 | A | 863 | 863 | 147.30 | |||
| 16 | A | 502 | 502 | 48.65 | |||
| 17 | A | 394 | 394 | 90.52 | |||
| 18 | A | 286 | 286 | 77.10 |
| A | B | C |
|---|---|---|
| 1.30599 | 0.32548 | 0.29203 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.215 | -0.158 | -0.019 |
| C2 | -0.035 | 0.534 | 0.048 |
| O3 | -1.186 | -0.264 | -0.115 |
| H4 | 1.282 | -0.693 | -0.864 |
| H5 | 1.339 | -0.781 | 0.756 |
| H6 | -0.076 | 1.070 | 0.990 |
| H7 | -0.077 | 1.253 | -0.757 |
| H8 | -1.273 | -0.836 | 0.637 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4296 | 2.4051 | 1.0026 | 1.0024 | 2.0468 | 2.0510 | 2.6608 | C2 | 1.4296 | 1.4101 | 2.0172 | 2.0296 | 1.0848 | 1.0802 | 1.9387 | O3 | 2.4051 | 1.4101 | 2.6147 | 2.7210 | 2.0569 | 1.9858 | 0.9489 | H4 | 1.0026 | 2.0172 | 2.6147 | 1.6233 | 2.8959 | 2.3767 | 2.9667 | H5 | 1.0024 | 2.0296 | 2.7210 | 1.6233 | 2.3417 | 2.9046 | 2.6157 | H6 | 2.0468 | 1.0848 | 2.0569 | 2.8959 | 2.3417 | 1.7561 | 2.2786 | H7 | 2.0510 | 1.0802 | 1.9858 | 2.3767 | 2.9046 | 1.7561 | 2.7820 | H8 | 2.6608 | 1.9387 | 0.9489 | 2.9667 | 2.6157 | 2.2786 | 2.7820 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.766 | N1 | C2 | H6 | 108.204 | |
| N1 | C2 | H7 | 108.818 | C2 | N1 | H4 | 110.853 | |
| C2 | N1 | H5 | 111.943 | C2 | O3 | H8 | 108.976 | |
| O3 | C2 | H6 | 110.395 | O3 | C2 | H7 | 104.997 | |
| H4 | N1 | H5 | 108.131 | H6 | C2 | H7 | 108.423 |