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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.835057 |
| Energy at 298.15K | |
| HF Energy | -188.172891 |
| Nuclear repulsion energy | 118.533174 |
| 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 | 3774 | 3774 | 3.71 | |||
| 2 | A | 3681 | 3681 | 2.26 | |||
| 3 | A | 3274 | 3274 | 0.02 | |||
| 4 | A | 1860 | 1860 | 0.39 | |||
| 5 | A | 1717 | 1717 | 22.35 | |||
| 6 | A | 1402 | 1402 | 0.57 | |||
| 7 | A | 1339 | 1339 | 0.01 | |||
| 8 | A | 1082 | 1082 | 0.01 | |||
| 9 | A | 1005 | 1005 | 69.53 | |||
| 10 | A | 845 | 845 | 135.70 | |||
| 11 | A | 574 | 574 | 1.62 | |||
| 12 | A | 328 | 328 | 3.38 | |||
| 13 | A | 250 | 250 | 14.88 | |||
| 14 | B | 3774 | 3774 | 12.80 | |||
| 15 | B | 3679 | 3679 | 9.03 | |||
| 16 | B | 3275 | 3275 | 39.59 | |||
| 17 | B | 1725 | 1725 | 53.33 | |||
| 18 | B | 1457 | 1457 | 9.43 | |||
| 19 | B | 1221 | 1221 | 113.67 | |||
| 20 | B | 1178 | 1178 | 0.47 | |||
| 21 | B | 893 | 893 | 86.56 | |||
| 22 | B | 781 | 781 | 293.40 | |||
| 23 | B | 345 | 345 | 25.78 | |||
| 24 | B | 245 | 245 | 109.54 |
| A | B | C |
|---|---|---|
| 1.47263 | 0.13442 | 0.12498 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.311 | 0.583 | 0.023 |
| C2 | -0.311 | -0.583 | 0.023 |
| N3 | -0.311 | 1.839 | -0.100 |
| N4 | 0.311 | -1.839 | -0.100 |
| H5 | 1.387 | 0.621 | 0.024 |
| H6 | -1.387 | -0.621 | 0.024 |
| H7 | -1.308 | 1.776 | -0.056 |
| H8 | 1.308 | -1.776 | -0.056 |
| H9 | 0.005 | 2.488 | 0.593 |
| H10 | -0.005 | -2.488 | 0.593 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3213 | 1.4076 | 2.4253 | 1.0766 | 2.0815 | 2.0132 | 2.5622 | 2.0123 | 3.1394 | C2 | 1.3213 | 2.4253 | 1.4076 | 2.0815 | 1.0766 | 2.5622 | 2.0132 | 3.1394 | 2.0123 | N3 | 1.4076 | 2.4253 | 3.7311 | 2.0938 | 2.6881 | 1.0003 | 3.9619 | 1.0003 | 4.3934 | N4 | 2.4253 | 1.4076 | 3.7311 | 2.6881 | 2.0938 | 3.9619 | 1.0003 | 4.3934 | 1.0003 | H5 | 1.0766 | 2.0815 | 2.0938 | 2.6881 | 3.0394 | 2.9337 | 2.3995 | 2.3920 | 3.4536 | H6 | 2.0815 | 1.0766 | 2.6881 | 2.0938 | 3.0394 | 2.3995 | 2.9337 | 3.4536 | 2.3920 | H7 | 2.0132 | 2.5622 | 1.0003 | 3.9619 | 2.9337 | 2.3995 | 4.4120 | 1.6287 | 4.5061 | H8 | 2.5622 | 2.0132 | 3.9619 | 1.0003 | 2.3995 | 2.9337 | 4.4120 | 4.5061 | 1.6287 | H9 | 2.0123 | 3.1394 | 1.0003 | 4.3934 | 2.3920 | 3.4536 | 1.6287 | 4.5061 | 4.9765 | H10 | 3.1394 | 2.0123 | 4.3934 | 1.0003 | 3.4536 | 2.3920 | 4.5061 | 1.6287 | 4.9765 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.404 | C1 | C2 | H6 | 120.120 | |
| C1 | N3 | H7 | 112.357 | C1 | N3 | H9 | 112.278 | |
| C2 | C1 | N3 | 125.404 | C2 | C1 | H5 | 120.120 | |
| C2 | N4 | H8 | 112.357 | C2 | N4 | H10 | 112.278 | |
| N3 | C1 | H5 | 114.227 | N4 | C2 | H6 | 114.227 | |
| H7 | N3 | H9 | 108.994 | H8 | N4 | H10 | 108.994 |