| |
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 | -170.784267 |
| Energy at 298.15K | -170.790858 |
| HF Energy | -170.146638 |
| Nuclear repulsion energy | 82.373249 |
| 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 | 3856 | 3661 | 27.63 | |||
| 2 | A | 3642 | 3458 | 5.36 | |||
| 3 | A | 3543 | 3364 | 2.10 | |||
| 4 | A | 3173 | 3012 | 23.29 | |||
| 5 | A | 3089 | 2933 | 49.28 | |||
| 6 | A | 1669 | 1584 | 25.48 | |||
| 7 | A | 1530 | 1452 | 0.04 | |||
| 8 | A | 1435 | 1363 | 32.58 | |||
| 9 | A | 1404 | 1333 | 1.24 | |||
| 10 | A | 1382 | 1312 | 4.75 | |||
| 11 | A | 1179 | 1119 | 30.85 | |||
| 12 | A | 1125 | 1068 | 25.37 | |||
| 13 | A | 1031 | 979 | 226.97 | |||
| 14 | A | 920 | 873 | 3.72 | |||
| 15 | A | 839 | 796 | 145.36 | |||
| 16 | A | 484 | 459 | 46.59 | |||
| 17 | A | 402 | 382 | 90.65 | |||
| 18 | A | 289 | 274 | 66.95 |
| A | B | C |
|---|---|---|
| 1.29273 | 0.32006 | 0.28752 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.226 | -0.158 | -0.021 |
| C2 | -0.030 | 0.536 | 0.048 |
| O3 | -1.200 | -0.262 | -0.114 |
| H4 | 1.266 | -0.716 | -0.864 |
| H5 | 1.337 | -0.787 | 0.762 |
| H6 | -0.064 | 1.079 | 0.993 |
| H7 | -0.077 | 1.254 | -0.766 |
| H8 | -1.264 | -0.839 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4368 | 2.4297 | 1.0115 | 1.0112 | 2.0546 | 2.0600 | 2.6673 | C2 | 1.4368 | 1.4251 | 2.0197 | 2.0327 | 1.0907 | 1.0859 | 1.9432 | O3 | 2.4297 | 1.4251 | 2.6170 | 2.7351 | 2.0774 | 1.9960 | 0.9614 | H4 | 1.0115 | 2.0197 | 2.6170 | 1.6298 | 2.9049 | 2.3856 | 2.9520 | H5 | 1.0112 | 2.0327 | 2.7351 | 1.6298 | 2.3447 | 2.9154 | 2.6037 | H6 | 2.0546 | 1.0907 | 2.0774 | 2.9049 | 2.3447 | 1.7676 | 2.2876 | H7 | 2.0600 | 1.0859 | 1.9960 | 2.3856 | 2.9154 | 1.7676 | 2.7926 | H8 | 2.6673 | 1.9432 | 0.9614 | 2.9520 | 2.6037 | 2.2876 | 2.7926 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.199 | N1 | C2 | H6 | 107.982 | |
| N1 | C2 | H7 | 108.689 | C2 | N1 | H4 | 109.945 | |
| C2 | N1 | H5 | 111.075 | C2 | O3 | H8 | 107.434 | |
| O3 | C2 | H6 | 110.630 | O3 | C2 | H7 | 104.486 | |
| H4 | N1 | H5 | 107.361 | H6 | C2 | H7 | 108.604 |