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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 | -169.461877 |
| Energy at 298.15K | -169.468469 |
| HF Energy | -169.122340 |
| Nuclear repulsion energy | 80.429511 |
| 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 | 3527 | 3374 | 0.34 | |||
| 2 | A | 3483 | 3331 | 4.47 | |||
| 3 | A | 3430 | 3280 | 1.36 | |||
| 4 | A | 3127 | 2991 | 28.27 | |||
| 5 | A | 3036 | 2904 | 58.30 | |||
| 6 | A | 1766 | 1689 | 21.44 | |||
| 7 | A | 1575 | 1506 | 0.59 | |||
| 8 | A | 1453 | 1390 | 27.34 | |||
| 9 | A | 1430 | 1368 | 0.05 | |||
| 10 | A | 1409 | 1348 | 3.86 | |||
| 11 | A | 1188 | 1136 | 14.03 | |||
| 12 | A | 1103 | 1055 | 28.83 | |||
| 13 | A | 975 | 933 | 175.97 | |||
| 14 | A | 911 | 871 | 10.05 | |||
| 15 | A | 747 | 715 | 222.82 | |||
| 16 | A | 454 | 434 | 50.99 | |||
| 17 | A | 433 | 414 | 164.01 | |||
| 18 | A | 337 | 322 | 67.47 |
| A | B | C |
|---|---|---|
| 1.25506 | 0.30158 | 0.27195 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.250 | -0.170 | -0.022 |
| C2 | -0.024 | 0.545 | 0.054 |
| O3 | -1.245 | -0.260 | -0.117 |
| H4 | 1.350 | -0.684 | -0.900 |
| H5 | 1.416 | -0.790 | 0.774 |
| H6 | -0.043 | 1.093 | 1.007 |
| H7 | -0.070 | 1.264 | -0.769 |
| H8 | -1.300 | -0.884 | 0.654 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4631 | 2.4978 | 1.0224 | 1.0230 | 2.0798 | 2.0865 | 2.7330 | C2 | 1.4631 | 1.4719 | 2.0763 | 2.0918 | 1.0999 | 1.0932 | 2.0076 | O3 | 2.4978 | 1.4719 | 2.7434 | 2.8549 | 2.1304 | 2.0320 | 0.9933 | H4 | 1.0224 | 2.0763 | 2.7434 | 1.6788 | 2.9559 | 2.4142 | 3.0788 | H5 | 1.0230 | 2.0918 | 2.8549 | 1.6788 | 2.3929 | 2.9673 | 2.7197 | H6 | 2.0798 | 1.0999 | 2.1304 | 2.9559 | 2.3929 | 1.7849 | 2.3690 | H7 | 2.0865 | 1.0932 | 2.0320 | 2.4142 | 2.9673 | 1.7849 | 2.8553 | H8 | 2.7330 | 2.0076 | 0.9933 | 3.0788 | 2.7197 | 2.3690 | 2.8553 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.646 | N1 | C2 | H6 | 107.631 | |
| N1 | C2 | H7 | 108.544 | C2 | N1 | H4 | 112.093 | |
| C2 | N1 | H5 | 113.385 | C2 | O3 | H8 | 107.454 | |
| O3 | C2 | H6 | 111.032 | O3 | C2 | H7 | 103.791 | |
| H4 | N1 | H5 | 110.324 | H6 | C2 | H7 | 108.947 |