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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 | -170.808831 |
| Energy at 298.15K | -170.815414 |
| HF Energy | -170.155412 |
| Nuclear repulsion energy | 82.577584 |
| 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 | 3936 | 3936 | 28.13 | |||
| 2 | A | 3665 | 3665 | 4.41 | |||
| 3 | A | 3579 | 3579 | 2.17 | |||
| 4 | A | 3173 | 3173 | 24.74 | |||
| 5 | A | 3098 | 3098 | 48.50 | |||
| 6 | A | 1693 | 1693 | 27.19 | |||
| 7 | A | 1540 | 1540 | 0.03 | |||
| 8 | A | 1460 | 1460 | 41.32 | |||
| 9 | A | 1419 | 1419 | 0.28 | |||
| 10 | A | 1407 | 1407 | 6.21 | |||
| 11 | A | 1192 | 1192 | 32.68 | |||
| 12 | A | 1138 | 1138 | 37.40 | |||
| 13 | A | 1067 | 1067 | 206.26 | |||
| 14 | A | 928 | 928 | 3.82 | |||
| 15 | A | 849 | 849 | 140.83 | |||
| 16 | A | 491 | 491 | 47.85 | |||
| 17 | A | 387 | 387 | 90.07 | |||
| 18 | A | 284 | 284 | 71.95 |
| A | B | C |
|---|---|---|
| 1.29264 | 0.32232 | 0.28915 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.222 | -0.158 | -0.020 |
| C2 | -0.034 | 0.537 | 0.048 |
| O3 | -1.193 | -0.265 | -0.115 |
| H4 | 1.275 | -0.705 | -0.865 |
| H5 | 1.336 | -0.787 | 0.760 |
| H6 | -0.073 | 1.077 | 0.993 |
| H7 | -0.078 | 1.258 | -0.762 |
| H8 | -1.268 | -0.840 | 0.644 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4373 | 2.4193 | 1.0085 | 1.0083 | 2.0563 | 2.0605 | 2.6662 | C2 | 1.4373 | 1.4179 | 2.0218 | 2.0344 | 1.0898 | 1.0851 | 1.9423 | O3 | 2.4193 | 1.4179 | 2.6164 | 2.7267 | 2.0690 | 1.9949 | 0.9548 | H4 | 1.0085 | 2.0218 | 2.6164 | 1.6285 | 2.9060 | 2.3856 | 2.9602 | H5 | 1.0083 | 2.0344 | 2.7267 | 1.6285 | 2.3486 | 2.9152 | 2.6079 | H6 | 2.0563 | 1.0898 | 2.0690 | 2.9060 | 2.3486 | 1.7646 | 2.2856 | H7 | 2.0605 | 1.0851 | 1.9949 | 2.3856 | 2.9152 | 1.7646 | 2.7915 | H8 | 2.6662 | 1.9423 | 0.9548 | 2.9602 | 2.6079 | 2.2856 | 2.7915 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.845 | N1 | C2 | H6 | 108.135 | |
| N1 | C2 | H7 | 108.743 | C2 | N1 | H4 | 110.282 | |
| C2 | N1 | H5 | 111.366 | C2 | O3 | H8 | 108.306 | |
| O3 | C2 | H6 | 110.508 | O3 | C2 | H7 | 104.907 | |
| H4 | N1 | H5 | 107.698 | H6 | C2 | H7 | 108.461 |