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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 | -170.724454 |
| Energy at 298.15K | -170.731067 |
| HF Energy | -170.147498 |
| Nuclear repulsion energy | 82.989458 |
| 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 | 4042 | 3726 | 38.59 | |||
| 2 | A | 3751 | 3457 | 8.29 | |||
| 3 | A | 3662 | 3376 | 3.24 | |||
| 4 | A | 3225 | 2973 | 24.62 | |||
| 5 | A | 3151 | 2904 | 48.54 | |||
| 6 | A | 1731 | 1595 | 33.16 | |||
| 7 | A | 1584 | 1460 | 0.04 | |||
| 8 | A | 1492 | 1375 | 40.91 | |||
| 9 | A | 1448 | 1335 | 0.11 | |||
| 10 | A | 1430 | 1318 | 9.71 | |||
| 11 | A | 1210 | 1115 | 53.44 | |||
| 12 | A | 1158 | 1068 | 40.22 | |||
| 13 | A | 1096 | 1010 | 206.70 | |||
| 14 | A | 948 | 874 | 3.01 | |||
| 15 | A | 852 | 786 | 145.25 | |||
| 16 | A | 501 | 462 | 47.65 | |||
| 17 | A | 392 | 362 | 88.20 | |||
| 18 | A | 278 | 257 | 80.98 |
| A | B | C |
|---|---|---|
| 1.30587 | 0.32554 | 0.29216 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.214 | -0.158 | -0.018 |
| C2 | -0.036 | 0.533 | 0.048 |
| O3 | -1.185 | -0.264 | -0.115 |
| H4 | 1.289 | -0.691 | -0.865 |
| H5 | 1.347 | -0.778 | 0.759 |
| H6 | -0.078 | 1.069 | 0.991 |
| H7 | -0.079 | 1.254 | -0.758 |
| H8 | -1.280 | -0.838 | 0.635 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4294 | 2.4029 | 1.0036 | 1.0034 | 2.0476 | 2.0521 | 2.6660 | C2 | 1.4294 | 1.4083 | 2.0220 | 2.0344 | 1.0858 | 1.0813 | 1.9427 | O3 | 2.4029 | 1.4083 | 2.6207 | 2.7277 | 2.0556 | 1.9851 | 0.9489 | H4 | 1.0036 | 2.0220 | 2.6207 | 1.6277 | 2.9006 | 2.3807 | 2.9788 | H5 | 1.0034 | 2.0344 | 2.7277 | 1.6277 | 2.3445 | 2.9093 | 2.6310 | H6 | 2.0476 | 1.0858 | 2.0556 | 2.9006 | 2.3445 | 1.7585 | 2.2822 | H7 | 2.0521 | 1.0813 | 1.9851 | 2.3807 | 2.9093 | 1.7585 | 2.7852 | H8 | 2.6660 | 1.9427 | 0.9489 | 2.9788 | 2.6310 | 2.2822 | 2.7852 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.728 | N1 | C2 | H6 | 108.219 | |
| N1 | C2 | H7 | 108.847 | C2 | N1 | H4 | 111.209 | |
| C2 | N1 | H5 | 112.307 | C2 | O3 | H8 | 109.465 | |
| O3 | C2 | H6 | 110.349 | O3 | C2 | H7 | 104.995 | |
| H4 | N1 | H5 | 108.391 | H6 | C2 | H7 | 108.471 |