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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.891776 |
| Energy at 298.15K | -189.902293 |
| HF Energy | -189.267584 |
| Nuclear repulsion energy | 137.051096 |
| 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 | 3576 | 3398 | 0.01 | |||
| 2 | A | 3172 | 3014 | 2.37 | |||
| 3 | A | 3129 | 2974 | 14.54 | |||
| 4 | A | 3046 | 2895 | 92.62 | |||
| 5 | A | 1595 | 1516 | 1.12 | |||
| 6 | A | 1563 | 1485 | 1.27 | |||
| 7 | A | 1530 | 1454 | 0.15 | |||
| 8 | A | 1484 | 1411 | 0.55 | |||
| 9 | A | 1301 | 1236 | 17.46 | |||
| 10 | A | 1178 | 1119 | 0.25 | |||
| 11 | A | 1157 | 1099 | 0.41 | |||
| 12 | A | 961 | 914 | 28.95 | |||
| 13 | A | 776 | 738 | 147.23 | |||
| 14 | A | 348 | 331 | 8.73 | |||
| 15 | A | 337 | 320 | 0.85 | |||
| 16 | A | 201 | 191 | 0.93 | |||
| 17 | B | 3593 | 3414 | 0.79 | |||
| 18 | B | 3172 | 3014 | 49.45 | |||
| 19 | B | 3128 | 2973 | 63.33 | |||
| 20 | B | 3032 | 2881 | 9.46 | |||
| 21 | B | 1558 | 1480 | 14.27 | |||
| 22 | B | 1527 | 1451 | 18.66 | |||
| 23 | B | 1496 | 1422 | 0.05 | |||
| 24 | B | 1471 | 1398 | 2.06 | |||
| 25 | B | 1196 | 1137 | 3.95 | |||
| 26 | B | 1165 | 1107 | 22.02 | |||
| 27 | B | 1046 | 994 | 0.16 | |||
| 28 | B | 814 | 773 | 39.03 | |||
| 29 | B | 518 | 492 | 2.45 | |||
| 30 | B | 237 | 225 | 1.13 |
| A | B | C |
|---|---|---|
| 0.49047 | 0.18914 | 0.15439 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.159 | 0.684 | -0.690 |
| N2 | 0.159 | -0.684 | -0.690 |
| C3 | 0.159 | 1.419 | 0.534 |
| C4 | -0.159 | -1.419 | 0.534 |
| H5 | -1.144 | 0.788 | -0.905 |
| H6 | 1.144 | -0.788 | -0.905 |
| H7 | -0.092 | 2.467 | 0.365 |
| H8 | -0.364 | 1.080 | 1.441 |
| H9 | 1.234 | 1.356 | 0.724 |
| H10 | 0.092 | -2.467 | 0.365 |
| H11 | 0.364 | -1.080 | 1.441 |
| H12 | -1.234 | -1.356 | 0.724 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4051 | 1.4631 | 2.4339 | 1.0134 | 1.9776 | 2.0729 | 2.1775 | 2.0958 | 3.3330 | 2.8159 | 2.7056 | N2 | 1.4051 | 2.4339 | 1.4631 | 1.9776 | 1.0134 | 3.3330 | 2.8159 | 2.7056 | 2.0729 | 2.1775 | 2.0958 | C3 | 1.4631 | 2.4339 | 2.8558 | 2.0414 | 2.8127 | 1.0912 | 1.1004 | 1.0933 | 3.8906 | 2.6663 | 3.1112 | C4 | 2.4339 | 1.4631 | 2.8558 | 2.8127 | 2.0414 | 3.8906 | 2.6663 | 3.1112 | 1.0912 | 1.1004 | 1.0933 | H5 | 1.0134 | 1.9776 | 2.0414 | 2.8127 | 2.7780 | 2.3537 | 2.4893 | 2.9378 | 3.7061 | 3.3565 | 2.6941 | H6 | 1.9776 | 1.0134 | 2.8127 | 2.0414 | 2.7780 | 3.7061 | 3.3565 | 2.6941 | 2.3537 | 2.4893 | 2.9378 | H7 | 2.0729 | 3.3330 | 1.0912 | 3.8906 | 2.3537 | 3.7061 | 1.7769 | 1.7665 | 4.9382 | 3.7350 | 4.0069 | H8 | 2.1775 | 2.8159 | 1.1004 | 2.6663 | 2.4893 | 3.3565 | 1.7769 | 1.7734 | 3.7350 | 2.2796 | 2.6847 | H9 | 2.0958 | 2.7056 | 1.0933 | 3.1112 | 2.9378 | 2.6941 | 1.7665 | 1.7734 | 4.0069 | 2.6847 | 3.6676 | H10 | 3.3330 | 2.0729 | 3.8906 | 1.0912 | 3.7061 | 2.3537 | 4.9382 | 3.7350 | 4.0069 | 1.7769 | 1.7665 | H11 | 2.8159 | 2.1775 | 2.6663 | 1.1004 | 3.3565 | 2.4893 | 3.7350 | 2.2796 | 2.6847 | 1.7769 | 1.7734 | H12 | 2.7056 | 2.0958 | 3.1112 | 1.0933 | 2.6941 | 2.9378 | 4.0069 | 2.6847 | 3.6676 | 1.7665 | 1.7734 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.098 | N1 | N2 | H6 | 108.630 | |
| N1 | C3 | H7 | 107.602 | N1 | C3 | H8 | 115.573 | |
| N1 | C3 | H9 | 109.274 | N2 | N1 | C3 | 116.098 | |
| N2 | N1 | H5 | 108.630 | N2 | C4 | H10 | 107.602 | |
| N2 | C4 | H11 | 115.573 | N2 | C4 | H12 | 109.274 | |
| C3 | N1 | H5 | 109.704 | C4 | N2 | H6 | 109.704 | |
| H7 | C3 | H8 | 108.344 | H7 | C3 | H9 | 107.929 | |
| H8 | C3 | H9 | 107.883 | H10 | C4 | H11 | 108.344 | |
| H10 | C4 | H12 | 107.929 | H11 | C4 | H12 | 107.883 |