| |
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 | -170.813562 |
| Energy at 298.15K | -170.820135 |
| HF Energy | -170.155059 |
| Nuclear repulsion energy | 82.417702 |
| 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 | 3885 | 3885 | 23.76 | |||
| 2 | A | 3630 | 3630 | 3.22 | |||
| 3 | A | 3545 | 3545 | 1.61 | |||
| 4 | A | 3147 | 3147 | 25.59 | |||
| 5 | A | 3072 | 3072 | 49.35 | |||
| 6 | A | 1688 | 1688 | 25.42 | |||
| 7 | A | 1533 | 1533 | 0.06 | |||
| 8 | A | 1451 | 1451 | 39.34 | |||
| 9 | A | 1411 | 1411 | 0.59 | |||
| 10 | A | 1400 | 1400 | 5.20 | |||
| 11 | A | 1185 | 1185 | 31.22 | |||
| 12 | A | 1130 | 1130 | 30.44 | |||
| 13 | A | 1049 | 1049 | 219.71 | |||
| 14 | A | 924 | 924 | 4.02 | |||
| 15 | A | 850 | 850 | 135.52 | |||
| 16 | A | 487 | 487 | 46.78 | |||
| 17 | A | 389 | 389 | 88.56 | |||
| 18 | A | 282 | 282 | 70.19 |
| A | B | C |
|---|---|---|
| 1.28909 | 0.32091 | 0.28807 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.225 | -0.159 | -0.019 |
| C2 | -0.032 | 0.537 | 0.048 |
| O3 | -1.196 | -0.265 | -0.116 |
| H4 | 1.275 | -0.708 | -0.866 |
| H5 | 1.336 | -0.790 | 0.761 |
| H6 | -0.072 | 1.077 | 0.995 |
| H7 | -0.077 | 1.258 | -0.765 |
| H8 | -1.277 | -0.832 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4383 | 2.4245 | 1.0105 | 1.0104 | 2.0585 | 2.0629 | 2.6759 | C2 | 1.4383 | 1.4224 | 2.0233 | 2.0357 | 1.0914 | 1.0868 | 1.9463 | O3 | 2.4245 | 1.4224 | 2.6194 | 2.7304 | 2.0734 | 1.9981 | 0.9577 | H4 | 1.0105 | 2.0233 | 2.6194 | 1.6306 | 2.9094 | 2.3880 | 2.9710 | H5 | 1.0104 | 2.0357 | 2.7304 | 1.6306 | 2.3504 | 2.9188 | 2.6155 | H6 | 2.0585 | 1.0914 | 2.0734 | 2.9094 | 2.3504 | 1.7689 | 2.2839 | H7 | 2.0629 | 1.0868 | 1.9981 | 2.3880 | 2.9188 | 1.7689 | 2.7954 | H8 | 2.6759 | 1.9463 | 0.9577 | 2.9710 | 2.6155 | 2.2839 | 2.7954 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.888 | N1 | C2 | H6 | 108.140 | |
| N1 | C2 | H7 | 108.763 | C2 | N1 | H4 | 110.201 | |
| C2 | N1 | H5 | 111.274 | C2 | O3 | H8 | 108.130 | |
| O3 | C2 | H6 | 110.448 | O3 | C2 | H7 | 104.768 | |
| H4 | N1 | H5 | 107.575 | H6 | C2 | H7 | 108.602 |