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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 | -188.793312 |
| Energy at 298.15K | |
| HF Energy | -188.107359 |
| Nuclear repulsion energy | 116.942714 |
| 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 | 3660 | 3512 | ||||
| 2 | A | 3553 | 3410 | ||||
| 3 | A | 3205 | 3075 | ||||
| 4 | A | 1761 | 1690 | ||||
| 5 | A | 1678 | 1610 | ||||
| 6 | A | 1348 | 1293 | ||||
| 7 | A | 1294 | 1242 | ||||
| 8 | A | 1045 | 1003 | ||||
| 9 | A | 914 | 877 | ||||
| 10 | A | 845 | 811 | ||||
| 11 | A | 548 | 526 | ||||
| 12 | A | 300 | 288 | ||||
| 13 | A | 238 | 229 | ||||
| 14 | B | 3659 | 3512 | ||||
| 15 | B | 3552 | 3408 | ||||
| 16 | B | 3206 | 3077 | ||||
| 17 | B | 1688 | 1620 | ||||
| 18 | B | 1409 | 1352 | ||||
| 19 | B | 1182 | 1134 | ||||
| 20 | B | 1140 | 1094 | ||||
| 21 | B | 809 | 777 | ||||
| 22 | B | 738 | 708 | ||||
| 23 | B | 327 | 314 | ||||
| 24 | B | 234 | 225 |
| A | B | C |
|---|---|---|
| 1.41312 | 0.13126 | 0.12199 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.319 | 0.594 | 0.039 |
| C2 | -0.319 | -0.594 | 0.039 |
| N3 | -0.319 | 1.859 | -0.112 |
| N4 | 0.319 | -1.859 | -0.112 |
| H5 | 1.405 | 0.641 | 0.035 |
| H6 | -1.405 | -0.641 | 0.035 |
| H7 | -1.330 | 1.782 | -0.074 |
| H8 | 1.330 | -1.782 | -0.074 |
| H9 | -0.015 | 2.525 | 0.590 |
| H10 | 0.015 | -2.525 | 0.590 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3479 | 1.4254 | 2.4576 | 1.0869 | 2.1205 | 2.0356 | 2.5840 | 2.0363 | 3.1817 | C2 | 1.3479 | 2.4576 | 1.4254 | 2.1205 | 1.0869 | 2.5840 | 2.0356 | 3.1817 | 2.0363 | N3 | 1.4254 | 2.4576 | 3.7730 | 2.1162 | 2.7298 | 1.0146 | 3.9973 | 1.0145 | 4.4528 | N4 | 2.4576 | 1.4254 | 3.7730 | 2.7298 | 2.1162 | 3.9973 | 1.0146 | 4.4528 | 1.0145 | H5 | 1.0869 | 2.1205 | 2.1162 | 2.7298 | 3.0885 | 2.9654 | 2.4263 | 2.4238 | 3.5019 | H6 | 2.1205 | 1.0869 | 2.7298 | 2.1162 | 3.0885 | 2.4263 | 2.9654 | 3.5019 | 2.4238 | H7 | 2.0356 | 2.5840 | 1.0146 | 3.9973 | 2.9654 | 2.4263 | 4.4468 | 1.6500 | 4.5605 | H8 | 2.5840 | 2.0356 | 3.9973 | 1.0146 | 2.4263 | 2.9654 | 4.4468 | 4.5605 | 1.6500 | H9 | 2.0363 | 3.1817 | 1.0145 | 4.4528 | 2.4238 | 3.5019 | 1.6500 | 4.5605 | 5.0501 | H10 | 3.1817 | 2.0363 | 4.4528 | 1.0145 | 3.5019 | 2.4238 | 4.5605 | 1.6500 | 5.0501 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.761 | C1 | C2 | H6 | 120.751 | |
| C1 | N3 | H7 | 111.974 | C1 | N3 | H9 | 112.042 | |
| C2 | C1 | N3 | 124.761 | C2 | C1 | H5 | 120.751 | |
| C2 | N4 | H8 | 111.974 | C2 | N4 | H10 | 112.042 | |
| N3 | C1 | H5 | 114.099 | N4 | C2 | H6 | 114.099 | |
| H7 | N3 | H9 | 108.809 | H8 | N4 | H10 | 108.809 |