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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 | -170.763031 |
| Energy at 298.15K | -170.769692 |
| HF Energy | -170.142321 |
| Nuclear repulsion energy | 82.347770 |
| 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 | 3873 | 3669 | 16.78 | |||
| 2 | A | 3640 | 3449 | 1.99 | |||
| 3 | A | 3548 | 3362 | 1.18 | |||
| 4 | A | 3165 | 2999 | 28.30 | |||
| 5 | A | 3082 | 2920 | 54.91 | |||
| 6 | A | 1688 | 1600 | 31.84 | |||
| 7 | A | 1538 | 1457 | 0.12 | |||
| 8 | A | 1478 | 1400 | 50.16 | |||
| 9 | A | 1424 | 1349 | 0.05 | |||
| 10 | A | 1405 | 1331 | 4.38 | |||
| 11 | A | 1199 | 1136 | 25.39 | |||
| 12 | A | 1129 | 1070 | 32.50 | |||
| 13 | A | 1049 | 994 | 233.77 | |||
| 14 | A | 939 | 890 | 4.01 | |||
| 15 | A | 863 | 818 | 144.83 | |||
| 16 | A | 496 | 470 | 64.70 | |||
| 17 | A | 412 | 390 | 103.43 | |||
| 18 | A | 317 | 300 | 63.90 |
| A | B | C |
|---|---|---|
| 1.28136 | 0.32134 | 0.28784 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.221 | -0.159 | -0.024 |
| C2 | -0.033 | 0.540 | 0.048 |
| O3 | -1.200 | -0.263 | -0.110 |
| H4 | 1.272 | -0.710 | -0.871 |
| H5 | 1.352 | -0.779 | 0.766 |
| H6 | -0.065 | 1.077 | 1.000 |
| H7 | -0.082 | 1.262 | -0.763 |
| H8 | -1.230 | -0.877 | 0.628 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4380 | 2.4247 | 1.0120 | 1.0121 | 2.0571 | 2.0657 | 2.6360 | C2 | 1.4380 | 1.4251 | 2.0278 | 2.0426 | 1.0928 | 1.0875 | 1.9437 | O3 | 2.4247 | 1.4251 | 2.6243 | 2.7466 | 2.0771 | 2.0002 | 0.9613 | H4 | 1.0120 | 2.0278 | 2.6243 | 1.6403 | 2.9125 | 2.3950 | 2.9212 | H5 | 1.0121 | 2.0426 | 2.7466 | 1.6403 | 2.3470 | 2.9259 | 2.5871 | H6 | 2.0571 | 1.0928 | 2.0771 | 2.9125 | 2.3470 | 1.7725 | 2.3054 | H7 | 2.0657 | 1.0875 | 2.0002 | 2.3950 | 2.9259 | 1.7725 | 2.7984 | H8 | 2.6360 | 1.9437 | 0.9613 | 2.9212 | 2.5871 | 2.3054 | 2.7984 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.745 | N1 | C2 | H6 | 107.970 | |
| N1 | C2 | H7 | 108.965 | C2 | N1 | H4 | 110.511 | |
| C2 | N1 | H5 | 111.786 | C2 | O3 | H8 | 107.480 | |
| O3 | C2 | H6 | 110.470 | O3 | C2 | H7 | 104.714 | |
| H4 | N1 | H5 | 108.264 | H6 | C2 | H7 | 108.778 |