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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 | -170.570588 |
| Energy at 298.15K | -170.577235 |
| HF Energy | -170.066147 |
| Nuclear repulsion energy | 81.936776 |
| 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 | 3752 | 3573 | 10.51 | |||
| 2 | A | 3580 | 3410 | 0.41 | |||
| 3 | A | 3490 | 3324 | 0.68 | |||
| 4 | A | 3158 | 3007 | 32.49 | |||
| 5 | A | 3070 | 2924 | 59.02 | |||
| 6 | A | 1733 | 1651 | 27.98 | |||
| 7 | A | 1560 | 1485 | 0.30 | |||
| 8 | A | 1459 | 1390 | 51.75 | |||
| 9 | A | 1424 | 1356 | 0.72 | |||
| 10 | A | 1416 | 1348 | 1.71 | |||
| 11 | A | 1195 | 1138 | 22.03 | |||
| 12 | A | 1142 | 1087 | 19.06 | |||
| 13 | A | 1064 | 1013 | 260.97 | |||
| 14 | A | 931 | 887 | 3.52 | |||
| 15 | A | 903 | 860 | 138.08 | |||
| 16 | A | 483 | 460 | 51.34 | |||
| 17 | A | 426 | 406 | 122.54 | |||
| 18 | A | 313 | 298 | 76.08 |
| A | B | C |
|---|---|---|
| 1.27110 | 0.31804 | 0.28553 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.233 | -0.159 | -0.019 |
| C2 | -0.031 | 0.540 | 0.048 |
| O3 | -1.200 | -0.266 | -0.119 |
| H4 | 1.261 | -0.716 | -0.873 |
| H5 | 1.324 | -0.810 | 0.761 |
| H6 | -0.067 | 1.087 | 1.001 |
| H7 | -0.074 | 1.263 | -0.771 |
| H8 | -1.288 | -0.825 | 0.671 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4458 | 2.4370 | 1.0202 | 1.0204 | 2.0695 | 2.0725 | 2.6975 | C2 | 1.4458 | 1.4296 | 2.0239 | 2.0413 | 1.0992 | 1.0935 | 1.9576 | O3 | 2.4370 | 1.4296 | 2.6127 | 2.7274 | 2.0901 | 2.0080 | 0.9719 | H4 | 1.0202 | 2.0239 | 2.6127 | 1.6381 | 2.9203 | 2.3898 | 2.9825 | H5 | 1.0204 | 2.0413 | 2.7274 | 1.6381 | 2.3648 | 2.9325 | 2.6136 | H6 | 2.0695 | 1.0992 | 2.0901 | 2.9203 | 2.3648 | 1.7804 | 2.2928 | H7 | 2.0725 | 1.0935 | 2.0080 | 2.3898 | 2.9325 | 1.7804 | 2.8136 | H8 | 2.6975 | 1.9576 | 0.9719 | 2.9825 | 2.6136 | 2.2928 | 2.8136 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.887 | N1 | C2 | H6 | 108.037 | |
| N1 | C2 | H7 | 108.607 | C2 | N1 | H4 | 109.096 | |
| C2 | N1 | H5 | 110.538 | C2 | O3 | H8 | 107.678 | |
| O3 | C2 | H6 | 110.808 | O3 | C2 | H7 | 104.684 | |
| H4 | N1 | H5 | 106.792 | H6 | C2 | H7 | 108.574 |