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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 | -170.816258 |
| Energy at 298.15K | -170.811265 |
| HF Energy | -170.065020 |
| Nuclear repulsion energy | 83.068968 |
| 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 | 4107 | 4107 | 23.71 | |||
| 2 | A | 3830 | 3830 | 1.80 | |||
| 3 | A | 3743 | 3743 | 0.80 | |||
| 4 | A | 3304 | 3304 | 46.87 | |||
| 5 | A | 3212 | 3212 | 81.95 | |||
| 6 | A | 1851 | 1851 | 33.21 | |||
| 7 | A | 1651 | 1651 | 0.68 | |||
| 8 | A | 1562 | 1562 | 65.04 | |||
| 9 | A | 1518 | 1518 | 0.17 | |||
| 10 | A | 1504 | 1504 | 10.09 | |||
| 11 | A | 1255 | 1255 | 55.03 | |||
| 12 | A | 1191 | 1191 | 70.36 | |||
| 13 | A | 1149 | 1149 | 234.47 | |||
| 14 | A | 983 | 983 | 2.43 | |||
| 15 | A | 931 | 931 | 164.16 | |||
| 16 | A | 518 | 518 | 52.85 | |||
| 17 | A | 423 | 423 | 134.74 | |||
| 18 | A | 317 | 317 | 97.65 |
| A | B | C |
|---|---|---|
| 1.28510 | 0.31785 | 0.28592 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.215 | -0.157 | -0.017 |
| C2 | -0.039 | 0.533 | 0.047 |
| O3 | -1.182 | -0.265 | -0.114 |
| H4 | 1.287 | -0.687 | -0.862 |
| H5 | 1.346 | -0.778 | 0.756 |
| H6 | -0.081 | 1.073 | 0.991 |
| H7 | -0.082 | 1.254 | -0.760 |
| H8 | -1.288 | -0.837 | 0.628 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4334 | 2.4011 | 0.9999 | 1.0001 | 2.0520 | 2.0556 | 2.6730 | C2 | 1.4334 | 1.4030 | 2.0185 | 2.0350 | 1.0884 | 1.0824 | 1.9429 | O3 | 2.4011 | 1.4030 | 2.6137 | 2.7216 | 2.0551 | 1.9837 | 0.9427 | H4 | 0.9999 | 2.0185 | 2.6137 | 1.6216 | 2.8989 | 2.3775 | 2.9791 | H5 | 1.0001 | 2.0350 | 2.7216 | 1.6216 | 2.3492 | 2.9095 | 2.6378 | H6 | 2.0520 | 1.0884 | 2.0551 | 2.8989 | 2.3492 | 1.7599 | 2.2883 | H7 | 2.0556 | 1.0824 | 1.9837 | 2.3775 | 2.9095 | 1.7599 | 2.7845 | H8 | 2.6730 | 1.9429 | 0.9427 | 2.9791 | 2.6378 | 2.2883 | 2.7845 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.667 | N1 | C2 | H6 | 108.137 | |
| N1 | C2 | H7 | 108.786 | C2 | N1 | H4 | 110.846 | |
| C2 | N1 | H5 | 112.272 | C2 | O3 | H8 | 110.299 | |
| O3 | C2 | H6 | 110.511 | O3 | C2 | H7 | 105.175 | |
| H4 | N1 | H5 | 108.352 | H6 | C2 | H7 | 108.326 |