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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 | C2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -263.516296 |
| Energy at 298.15K | -263.520151 |
| HF Energy | -262.686680 |
| Nuclear repulsion energy | 178.624160 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3132 | 2940 | 0.00 | |||
| 2 | Ag | 2453 | 2303 | 0.00 | |||
| 3 | Ag | 1537 | 1442 | 0.00 | |||
| 4 | Ag | 1445 | 1356 | 0.00 | |||
| 5 | Ag | 1076 | 1010 | 0.00 | |||
| 6 | Ag | 997 | 935 | 0.00 | |||
| 7 | Ag | 516 | 484 | 0.00 | |||
| 8 | Ag | 219 | 206 | 0.00 | |||
| 9 | Au | 3192 | 2996 | 0.66 | |||
| 10 | Au | 1244 | 1168 | 0.01 | |||
| 11 | Au | 795 | 746 | 3.22 | |||
| 12 | Au | 388 | 364 | 0.25 | |||
| 13 | Au | 77 | 73 | 21.11 | |||
| 14 | Bg | 3175 | 2980 | 0.00 | |||
| 15 | Bg | 1354 | 1271 | 0.00 | |||
| 16 | Bg | 1076 | 1010 | 0.00 | |||
| 17 | Bg | 352 | 330 | 0.00 | |||
| 18 | Bu | 3139 | 2947 | 2.32 | |||
| 19 | Bu | 2454 | 2303 | 2.56 | |||
| 20 | Bu | 1542 | 1447 | 15.40 | |||
| 21 | Bu | 1332 | 1250 | 0.89 | |||
| 22 | Bu | 962 | 903 | 8.86 | |||
| 23 | Bu | 520 | 488 | 0.83 | |||
| 24 | Bu | 130 | 122 | 22.51 |
| A | B | C |
|---|---|---|
| 0.84879 | 0.04932 | 0.04743 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.427 | 0.641 | 0.000 |
| C2 | -0.427 | -0.641 | 0.000 |
| C3 | -0.427 | 1.837 | 0.000 |
| C4 | 0.427 | -1.837 | 0.000 |
| N5 | 1.122 | -2.765 | 0.000 |
| N6 | -1.122 | 2.765 | 0.000 |
| H7 | 1.074 | 0.667 | 0.882 |
| H8 | 1.074 | 0.667 | -0.882 |
| H9 | -1.074 | -0.667 | 0.882 |
| H10 | -1.074 | -0.667 | -0.882 |
| C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5411 | 1.4700 | 2.4781 | 3.4762 | 2.6289 | 1.0938 | 1.0938 | 2.1781 | 2.1781 | C2 | 1.5411 | 2.4781 | 1.4700 | 2.6289 | 3.4762 | 2.1781 | 2.1781 | 1.0938 | 1.0938 | C3 | 1.4700 | 2.4781 | 3.7721 | 4.8558 | 1.1590 | 2.0980 | 2.0980 | 2.7323 | 2.7323 | C4 | 2.4781 | 1.4700 | 3.7721 | 1.1590 | 4.8558 | 2.7323 | 2.7323 | 2.0980 | 2.0980 | N5 | 3.4762 | 2.6289 | 4.8558 | 1.1590 | 5.9678 | 3.5437 | 3.5437 | 3.1626 | 3.1626 | N6 | 2.6289 | 3.4762 | 1.1590 | 4.8558 | 5.9678 | 3.1626 | 3.1626 | 3.5437 | 3.5437 | H7 | 1.0938 | 2.1781 | 2.0980 | 2.7323 | 3.5437 | 3.1626 | 1.7630 | 2.5293 | 3.0831 | H8 | 1.0938 | 2.1781 | 2.0980 | 2.7323 | 3.5437 | 3.1626 | 1.7630 | 3.0831 | 2.5293 | H9 | 2.1781 | 1.0938 | 2.7323 | 2.0980 | 3.1626 | 3.5437 | 2.5293 | 3.0831 | 1.7630 | H10 | 2.1781 | 1.0938 | 2.7323 | 2.0980 | 3.1626 | 3.5437 | 3.0831 | 2.5293 | 1.7630 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 110.748 | C1 | C2 | H9 | 110.354 | |
| C1 | C2 | H10 | 110.354 | C1 | C3 | N6 | 178.757 | |
| C2 | C1 | C3 | 110.748 | C2 | C1 | H7 | 110.354 | |
| C2 | C1 | H8 | 110.354 | C2 | C4 | N5 | 178.757 | |
| C3 | C1 | H7 | 108.952 | C3 | C1 | H8 | 108.952 | |
| C4 | C2 | H9 | 108.952 | C4 | C2 | H10 | 108.952 | |
| H7 | C1 | H8 | 107.399 | H9 | C2 | H10 | 107.399 |