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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 | -170.673883 |
| Energy at 298.15K | -170.680584 |
| HF Energy | -170.109909 |
| Nuclear repulsion energy | 82.329285 |
| 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 | 3846 | 3642 | 12.78 | |||
| 2 | A | 3665 | 3471 | 1.81 | |||
| 3 | A | 3565 | 3376 | 0.53 | |||
| 4 | A | 3196 | 3027 | 29.66 | |||
| 5 | A | 3093 | 2930 | 61.65 | |||
| 6 | A | 1751 | 1658 | 40.20 | |||
| 7 | A | 1545 | 1463 | 0.19 | |||
| 8 | A | 1468 | 1390 | 44.90 | |||
| 9 | A | 1432 | 1356 | 1.57 | |||
| 10 | A | 1415 | 1340 | 2.02 | |||
| 11 | A | 1203 | 1139 | 28.89 | |||
| 12 | A | 1141 | 1081 | 24.88 | |||
| 13 | A | 1056 | 1000 | 270.46 | |||
| 14 | A | 938 | 888 | 3.18 | |||
| 15 | A | 890 | 843 | 162.62 | |||
| 16 | A | 491 | 465 | 63.34 | |||
| 17 | A | 445 | 421 | 125.80 | |||
| 18 | A | 329 | 311 | 76.97 |
| A | B | C |
|---|---|---|
| 1.29193 | 0.31962 | 0.28739 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.226 | -0.159 | -0.022 |
| C2 | -0.032 | 0.535 | 0.048 |
| O3 | -1.200 | -0.262 | -0.113 |
| H4 | 1.268 | -0.711 | -0.869 |
| H5 | 1.349 | -0.779 | 0.768 |
| H6 | -0.062 | 1.079 | 0.998 |
| H7 | -0.080 | 1.253 | -0.770 |
| H8 | -1.269 | -0.841 | 0.650 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4381 | 2.4294 | 1.0119 | 1.0118 | 2.0568 | 2.0633 | 2.6724 | C2 | 1.4381 | 1.4236 | 2.0203 | 2.0381 | 1.0953 | 1.0886 | 1.9466 | O3 | 2.4294 | 1.4236 | 2.6195 | 2.7460 | 2.0806 | 1.9952 | 0.9606 | H4 | 1.0119 | 2.0203 | 2.6195 | 1.6405 | 2.9081 | 2.3835 | 2.9601 | H5 | 1.0118 | 2.0381 | 2.7460 | 1.6405 | 2.3447 | 2.9216 | 2.6217 | H6 | 2.0568 | 1.0953 | 2.0806 | 2.9081 | 2.3447 | 1.7763 | 2.2948 | H7 | 2.0633 | 1.0886 | 1.9952 | 2.3835 | 2.9216 | 1.7763 | 2.7956 | H8 | 2.6724 | 1.9466 | 0.9606 | 2.9601 | 2.6217 | 2.2948 | 2.7956 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.195 | N1 | C2 | H6 | 107.800 | |
| N1 | C2 | H7 | 108.703 | C2 | N1 | H4 | 109.881 | |
| C2 | N1 | H5 | 111.405 | C2 | O3 | H8 | 107.885 | |
| O3 | C2 | H6 | 110.711 | O3 | C2 | H7 | 104.364 | |
| H4 | N1 | H5 | 108.317 | H6 | C2 | H7 | 108.846 |