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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 | -169.466245 |
| Energy at 298.15K | -169.472829 |
| HF Energy | -169.121848 |
| Nuclear repulsion energy | 80.265322 |
| 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 | 3507 | 3371 | 0.37 | |||
| 2 | A | 3447 | 3313 | 5.37 | |||
| 3 | A | 3410 | 3277 | 1.50 | |||
| 4 | A | 3117 | 2996 | 28.27 | |||
| 5 | A | 3023 | 2906 | 59.80 | |||
| 6 | A | 1759 | 1690 | 20.43 | |||
| 7 | A | 1569 | 1508 | 0.62 | |||
| 8 | A | 1447 | 1390 | 27.62 | |||
| 9 | A | 1424 | 1369 | 0.05 | |||
| 10 | A | 1402 | 1347 | 3.44 | |||
| 11 | A | 1180 | 1134 | 14.21 | |||
| 12 | A | 1093 | 1051 | 29.63 | |||
| 13 | A | 957 | 920 | 177.39 | |||
| 14 | A | 907 | 871 | 10.67 | |||
| 15 | A | 743 | 714 | 222.63 | |||
| 16 | A | 450 | 433 | 47.52 | |||
| 17 | A | 436 | 419 | 170.17 | |||
| 18 | A | 338 | 325 | 63.23 |
| A | B | C |
|---|---|---|
| 1.25257 | 0.29992 | 0.27062 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.253 | -0.170 | -0.023 |
| C2 | -0.023 | 0.546 | 0.054 |
| O3 | -1.249 | -0.260 | -0.117 |
| H4 | 1.350 | -0.688 | -0.900 |
| H5 | 1.418 | -0.790 | 0.776 |
| H6 | -0.040 | 1.093 | 1.008 |
| H7 | -0.069 | 1.263 | -0.771 |
| H8 | -1.305 | -0.880 | 0.660 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4654 | 2.5051 | 1.0235 | 1.0242 | 2.0812 | 2.0887 | 2.7407 | C2 | 1.4654 | 1.4769 | 2.0781 | 2.0936 | 1.1004 | 1.0936 | 2.0108 | O3 | 2.5051 | 1.4769 | 2.7478 | 2.8613 | 2.1352 | 2.0346 | 0.9956 | H4 | 1.0235 | 2.0781 | 2.7478 | 1.6803 | 2.9577 | 2.4163 | 3.0856 | H5 | 1.0242 | 2.0936 | 2.8613 | 1.6803 | 2.3933 | 2.9697 | 2.7261 | H6 | 2.0812 | 1.1004 | 2.1352 | 2.9577 | 2.3933 | 1.7872 | 2.3691 | H7 | 2.0887 | 1.0936 | 2.0346 | 2.4163 | 2.9697 | 1.7872 | 2.8577 | H8 | 2.7407 | 2.0108 | 0.9956 | 3.0856 | 2.7261 | 2.3691 | 2.8577 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.728 | N1 | C2 | H6 | 107.558 | |
| N1 | C2 | H7 | 108.545 | C2 | N1 | H4 | 111.997 | |
| C2 | N1 | H5 | 113.290 | C2 | O3 | H8 | 107.224 | |
| O3 | C2 | H6 | 111.035 | O3 | C2 | H7 | 103.647 | |
| H4 | N1 | H5 | 110.284 | H6 | C2 | H7 | 109.090 |