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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 | -170.705462 |
| Energy at 298.15K | -170.712127 |
| HF Energy | -170.142428 |
| Nuclear repulsion energy | 82.384810 |
| 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 | 3894 | 3691 | 18.49 | |||
| 2 | A | 3653 | 3463 | 2.22 | |||
| 3 | A | 3560 | 3375 | 1.21 | |||
| 4 | A | 3174 | 3009 | 28.28 | |||
| 5 | A | 3090 | 2930 | 54.64 | |||
| 6 | A | 1692 | 1604 | 32.68 | |||
| 7 | A | 1541 | 1461 | 0.12 | |||
| 8 | A | 1482 | 1405 | 51.29 | |||
| 9 | A | 1427 | 1353 | 0.01 | |||
| 10 | A | 1409 | 1335 | 4.69 | |||
| 11 | A | 1202 | 1140 | 25.66 | |||
| 12 | A | 1134 | 1075 | 35.65 | |||
| 13 | A | 1060 | 1005 | 226.64 | |||
| 14 | A | 941 | 892 | 4.08 | |||
| 15 | A | 867 | 822 | 145.71 | |||
| 16 | A | 498 | 472 | 63.83 | |||
| 17 | A | 410 | 388 | 105.05 | |||
| 18 | A | 318 | 301 | 64.48 |
| A | B | C |
|---|---|---|
| 1.28215 | 0.32167 | 0.28811 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.221 | -0.159 | -0.023 |
| C2 | -0.034 | 0.540 | 0.048 |
| O3 | -1.198 | -0.263 | -0.111 |
| H4 | 1.273 | -0.708 | -0.871 |
| H5 | 1.351 | -0.780 | 0.765 |
| H6 | -0.067 | 1.078 | 1.000 |
| H7 | -0.082 | 1.263 | -0.763 |
| H8 | -1.230 | -0.878 | 0.626 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4382 | 2.4233 | 1.0116 | 1.0116 | 2.0577 | 2.0658 | 2.6360 | C2 | 1.4382 | 1.4232 | 2.0276 | 2.0424 | 1.0931 | 1.0879 | 1.9429 | O3 | 2.4233 | 1.4232 | 2.6236 | 2.7443 | 2.0759 | 1.9998 | 0.9602 | H4 | 1.0116 | 2.0276 | 2.6236 | 1.6393 | 2.9127 | 2.3945 | 2.9217 | H5 | 1.0116 | 2.0424 | 2.7443 | 1.6393 | 2.3482 | 2.9257 | 2.5866 | H6 | 2.0577 | 1.0931 | 2.0759 | 2.9127 | 2.3482 | 1.7723 | 2.3056 | H7 | 2.0658 | 1.0879 | 1.9998 | 2.3945 | 2.9257 | 1.7723 | 2.7982 | H8 | 2.6360 | 1.9429 | 0.9602 | 2.9217 | 2.5866 | 2.3056 | 2.7982 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.745 | N1 | C2 | H6 | 107.982 | |
| N1 | C2 | H7 | 108.936 | C2 | N1 | H4 | 110.503 | |
| C2 | N1 | H5 | 111.779 | C2 | O3 | H8 | 107.615 | |
| O3 | C2 | H6 | 110.486 | O3 | C2 | H7 | 104.780 | |
| H4 | N1 | H5 | 108.236 | H6 | C2 | H7 | 108.707 |