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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 | -170.715032 |
| Energy at 298.15K | -170.721654 |
| HF Energy | -170.095216 |
| Nuclear repulsion energy | 82.417659 |
| 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 | 3897 | 3685 | 18.96 | |||
| 2 | A | 3641 | 3443 | 2.15 | |||
| 3 | A | 3555 | 3361 | 0.78 | |||
| 4 | A | 3164 | 2992 | 26.44 | |||
| 5 | A | 3086 | 2918 | 49.94 | |||
| 6 | A | 1704 | 1611 | 24.14 | |||
| 7 | A | 1546 | 1462 | 0.19 | |||
| 8 | A | 1461 | 1381 | 44.73 | |||
| 9 | A | 1422 | 1344 | 0.74 | |||
| 10 | A | 1414 | 1337 | 3.39 | |||
| 11 | A | 1194 | 1129 | 20.46 | |||
| 12 | A | 1141 | 1078 | 27.53 | |||
| 13 | A | 1073 | 1015 | 212.24 | |||
| 14 | A | 929 | 878 | 3.39 | |||
| 15 | A | 882 | 834 | 133.14 | |||
| 16 | A | 485 | 458 | 44.81 | |||
| 17 | A | 405 | 383 | 102.40 | |||
| 18 | A | 298 | 282 | 59.94 |
| A | B | C |
|---|---|---|
| 1.28428 | 0.32175 | 0.28855 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.228 | -0.156 | -0.020 |
| C2 | -0.036 | 0.537 | 0.047 |
| O3 | -1.192 | -0.267 | -0.115 |
| H4 | 1.252 | -0.721 | -0.862 |
| H5 | 1.321 | -0.795 | 0.761 |
| H6 | -0.071 | 1.086 | 0.994 |
| H7 | -0.079 | 1.259 | -0.770 |
| H8 | -1.264 | -0.829 | 0.658 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4435 | 2.4245 | 1.0137 | 1.0136 | 2.0639 | 2.0673 | 2.6684 | C2 | 1.4435 | 1.4172 | 2.0171 | 2.0319 | 1.0954 | 1.0907 | 1.9353 | O3 | 2.4245 | 1.4172 | 2.5959 | 2.7137 | 2.0776 | 1.9985 | 0.9584 | H4 | 1.0137 | 2.0171 | 2.5959 | 1.6256 | 2.9087 | 2.3878 | 2.9410 | H5 | 1.0136 | 2.0319 | 2.7137 | 1.6256 | 2.3523 | 2.9198 | 2.5871 | H6 | 2.0639 | 1.0954 | 2.0776 | 2.9087 | 2.3523 | 1.7725 | 2.2806 | H7 | 2.0673 | 1.0907 | 1.9985 | 2.3878 | 2.9198 | 1.7725 | 2.7926 | H8 | 2.6684 | 1.9353 | 0.9584 | 2.9410 | 2.5871 | 2.2806 | 2.7926 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.888 | N1 | C2 | H6 | 107.979 | |
| N1 | C2 | H7 | 108.523 | C2 | N1 | H4 | 109.092 | |
| C2 | N1 | H5 | 110.351 | C2 | O3 | H8 | 107.540 | |
| O3 | C2 | H6 | 110.917 | O3 | C2 | H7 | 104.921 | |
| H4 | N1 | H5 | 106.615 | H6 | C2 | H7 | 108.352 |