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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 | -170.846629 |
| Energy at 298.15K | -170.853251 |
| HF Energy | -170.147546 |
| Nuclear repulsion energy | 82.835618 |
| 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 | 3949 | 3683 | 26.63 | |||
| 2 | A | 3675 | 3427 | 3.64 | |||
| 3 | A | 3593 | 3351 | 1.73 | |||
| 4 | A | 3171 | 2957 | 25.65 | |||
| 5 | A | 3108 | 2899 | 51.08 | |||
| 6 | A | 1699 | 1584 | 26.99 | |||
| 7 | A | 1551 | 1446 | 0.04 | |||
| 8 | A | 1461 | 1362 | 42.58 | |||
| 9 | A | 1427 | 1331 | 0.27 | |||
| 10 | A | 1412 | 1316 | 5.68 | |||
| 11 | A | 1198 | 1117 | 34.53 | |||
| 12 | A | 1149 | 1072 | 37.29 | |||
| 13 | A | 1077 | 1004 | 201.65 | |||
| 14 | A | 927 | 865 | 3.64 | |||
| 15 | A | 858 | 800 | 144.18 | |||
| 16 | A | 497 | 463 | 45.91 | |||
| 17 | A | 402 | 375 | 91.64 | |||
| 18 | A | 287 | 268 | 70.25 |
| A | B | C |
|---|---|---|
| 1.30092 | 0.32446 | 0.29108 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.218 | -0.157 | -0.020 |
| C2 | -0.034 | 0.534 | 0.048 |
| O3 | -1.189 | -0.263 | -0.114 |
| H4 | 1.267 | -0.705 | -0.863 |
| H5 | 1.332 | -0.784 | 0.759 |
| H6 | -0.070 | 1.075 | 0.989 |
| H7 | -0.077 | 1.253 | -0.759 |
| H8 | -1.260 | -0.840 | 0.642 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4326 | 2.4117 | 1.0066 | 1.0064 | 2.0487 | 2.0525 | 2.6550 | C2 | 1.4326 | 1.4128 | 2.0149 | 2.0276 | 1.0860 | 1.0814 | 1.9357 | O3 | 2.4117 | 1.4128 | 2.6060 | 2.7184 | 2.0641 | 1.9882 | 0.9541 | H4 | 1.0066 | 2.0149 | 2.6060 | 1.6258 | 2.8961 | 2.3770 | 2.9452 | H5 | 1.0064 | 2.0276 | 2.7184 | 1.6258 | 2.3400 | 2.9051 | 2.5954 | H6 | 2.0487 | 1.0860 | 2.0641 | 2.8961 | 2.3400 | 1.7571 | 2.2821 | H7 | 2.0525 | 1.0814 | 1.9882 | 2.3770 | 2.9051 | 1.7571 | 2.7835 | H8 | 2.6550 | 1.9357 | 0.9541 | 2.9452 | 2.5954 | 2.2821 | 2.7835 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.901 | N1 | C2 | H6 | 108.073 | |
| N1 | C2 | H7 | 108.655 | C2 | N1 | H4 | 110.165 | |
| C2 | N1 | H5 | 111.264 | C2 | O3 | H8 | 108.168 | |
| O3 | C2 | H6 | 110.702 | O3 | C2 | H7 | 104.931 | |
| H4 | N1 | H5 | 107.736 | H6 | C2 | H7 | 108.319 |