| |
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 | -171.041866 |
| Energy at 298.15K | |
| HF Energy | -170.819760 |
| Nuclear repulsion energy | 82.273407 |
| 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 | 3840 | 3840 | 22.43 | |||
| 2 | A | 3619 | 3619 | 4.09 | |||
| 3 | A | 3531 | 3531 | 1.68 | |||
| 4 | A | 3139 | 3139 | 25.34 | |||
| 5 | A | 3062 | 3062 | 52.09 | |||
| 6 | A | 1675 | 1675 | 26.26 | |||
| 7 | A | 1522 | 1522 | 0.06 | |||
| 8 | A | 1434 | 1434 | 31.56 | |||
| 9 | A | 1398 | 1398 | 1.19 | |||
| 10 | A | 1378 | 1378 | 6.83 | |||
| 11 | A | 1169 | 1169 | 32.90 | |||
| 12 | A | 1107 | 1107 | 28.62 | |||
| 13 | A | 1001 | 1001 | 235.24 | |||
| 14 | A | 916 | 916 | 3.49 | |||
| 15 | A | 812 | 812 | 153.70 | |||
| 16 | A | 480 | 480 | 47.22 | |||
| 17 | A | 395 | 395 | 84.81 | |||
| 18 | A | 275 | 275 | 74.58 |
| A | B | C |
|---|---|---|
| 1.29516 | 0.31836 | 0.28641 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.225 | -0.160 | -0.020 |
| C2 | -0.029 | 0.535 | 0.048 |
| O3 | -1.202 | -0.263 | -0.116 |
| H4 | 1.293 | -0.704 | -0.868 |
| H5 | 1.359 | -0.781 | 0.766 |
| H6 | -0.067 | 1.075 | 0.994 |
| H7 | -0.075 | 1.254 | -0.765 |
| H8 | -1.293 | -0.832 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4351 | 2.4312 | 1.0103 | 1.0101 | 2.0550 | 2.0601 | 2.6916 | C2 | 1.4351 | 1.4285 | 2.0304 | 2.0430 | 1.0903 | 1.0857 | 1.9583 | O3 | 2.4312 | 1.4285 | 2.6435 | 2.7581 | 2.0764 | 1.9978 | 0.9601 | H4 | 1.0103 | 2.0304 | 2.6435 | 1.6374 | 2.9130 | 2.3908 | 3.0029 | H5 | 1.0101 | 2.0430 | 2.7581 | 1.6374 | 2.3517 | 2.9221 | 2.6557 | H6 | 2.0550 | 1.0903 | 2.0764 | 2.9130 | 2.3517 | 1.7681 | 2.2938 | H7 | 2.0601 | 1.0857 | 1.9978 | 2.3908 | 2.9221 | 1.7681 | 2.8005 | H8 | 2.6916 | 1.9583 | 0.9601 | 3.0029 | 2.6557 | 2.2938 | 2.8005 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.201 | N1 | C2 | H6 | 108.145 | |
| N1 | C2 | H7 | 108.828 | C2 | N1 | H4 | 111.068 | |
| C2 | N1 | H5 | 112.168 | C2 | O3 | H8 | 108.540 | |
| O3 | C2 | H6 | 110.323 | O3 | C2 | H7 | 104.411 | |
| H4 | N1 | H5 | 108.276 | H6 | C2 | H7 | 108.690 |