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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 | -170.849851 |
| Energy at 298.15K | -170.856468 |
| HF Energy | -170.147336 |
| Nuclear repulsion energy | 82.716674 |
| 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 | 3905 | 3702 | 23.05 | |||
| 2 | A | 3645 | 3456 | 2.74 | |||
| 3 | A | 3563 | 3378 | 1.36 | |||
| 4 | A | 3148 | 2984 | 26.42 | |||
| 5 | A | 3085 | 2925 | 51.94 | |||
| 6 | A | 1695 | 1607 | 25.64 | |||
| 7 | A | 1546 | 1466 | 0.06 | |||
| 8 | A | 1455 | 1379 | 41.20 | |||
| 9 | A | 1421 | 1347 | 0.32 | |||
| 10 | A | 1407 | 1334 | 5.07 | |||
| 11 | A | 1193 | 1131 | 33.09 | |||
| 12 | A | 1142 | 1083 | 31.34 | |||
| 13 | A | 1064 | 1009 | 212.80 | |||
| 14 | A | 925 | 877 | 3.75 | |||
| 15 | A | 859 | 814 | 140.22 | |||
| 16 | A | 495 | 469 | 45.13 | |||
| 17 | A | 404 | 383 | 91.04 | |||
| 18 | A | 287 | 272 | 68.58 |
| A | B | C |
|---|---|---|
| 1.29794 | 0.32349 | 0.29031 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.220 | -0.158 | -0.020 |
| C2 | -0.033 | 0.535 | 0.048 |
| O3 | -1.191 | -0.263 | -0.115 |
| H4 | 1.267 | -0.707 | -0.864 |
| H5 | 1.332 | -0.786 | 0.760 |
| H6 | -0.069 | 1.076 | 0.990 |
| H7 | -0.076 | 1.254 | -0.761 |
| H8 | -1.264 | -0.838 | 0.646 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4331 | 2.4153 | 1.0084 | 1.0082 | 2.0503 | 2.0543 | 2.6603 | C2 | 1.4331 | 1.4160 | 2.0161 | 2.0288 | 1.0875 | 1.0829 | 1.9389 | O3 | 2.4153 | 1.4160 | 2.6083 | 2.7215 | 2.0674 | 1.9905 | 0.9566 | H4 | 1.0084 | 2.0161 | 2.6083 | 1.6277 | 2.8990 | 2.3790 | 2.9506 | H5 | 1.0082 | 2.0288 | 2.7215 | 1.6277 | 2.3416 | 2.9083 | 2.5992 | H6 | 2.0503 | 1.0875 | 2.0674 | 2.8990 | 2.3416 | 1.7605 | 2.2827 | H7 | 2.0543 | 1.0829 | 1.9905 | 2.3790 | 2.9083 | 1.7605 | 2.7871 | H8 | 2.6603 | 1.9389 | 0.9566 | 2.9506 | 2.5992 | 2.2827 | 2.7871 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.936 | N1 | C2 | H6 | 108.077 | |
| N1 | C2 | H7 | 108.675 | C2 | N1 | H4 | 110.120 | |
| C2 | N1 | H5 | 111.218 | C2 | O3 | H8 | 108.045 | |
| O3 | C2 | H6 | 110.660 | O3 | C2 | H7 | 104.821 | |
| H4 | N1 | H5 | 107.637 | H6 | C2 | H7 | 108.417 |