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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 | -188.677591 |
| Energy at 298.15K | -188.685034 |
| HF Energy | -188.066344 |
| Nuclear repulsion energy | 119.843675 |
| 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 | 3200 | 3004 | 0.00 | |||
| 2 | Ag | 3101 | 2911 | 0.00 | |||
| 3 | Ag | 1738 | 1631 | 0.00 | |||
| 4 | Ag | 1536 | 1441 | 0.00 | |||
| 5 | Ag | 1472 | 1381 | 0.00 | |||
| 6 | Ag | 1258 | 1181 | 0.00 | |||
| 7 | Ag | 970 | 911 | 0.00 | |||
| 8 | Ag | 614 | 576 | 0.00 | |||
| 9 | Au | 3188 | 2992 | 28.21 | |||
| 10 | Au | 1534 | 1440 | 13.24 | |||
| 11 | Au | 1169 | 1097 | 1.09 | |||
| 12 | Au | 296 | 278 | 7.21 | |||
| 13 | Au | 155 | 146 | 1.89 | |||
| 14 | Bg | 3188 | 2993 | 0.00 | |||
| 15 | Bg | 1534 | 1439 | 0.00 | |||
| 16 | Bg | 1070 | 1005 | 0.00 | |||
| 17 | Bg | 216 | 202 | 0.00 | |||
| 18 | Bu | 3200 | 3003 | 28.07 | |||
| 19 | Bu | 3101 | 2911 | 33.11 | |||
| 20 | Bu | 1541 | 1447 | 19.64 | |||
| 21 | Bu | 1472 | 1382 | 2.50 | |||
| 22 | Bu | 1177 | 1105 | 0.48 | |||
| 23 | Bu | 1075 | 1009 | 4.94 | |||
| 24 | Bu | 362 | 340 | 14.24 |
| A | B | C |
|---|---|---|
| 1.37687 | 0.14867 | 0.14127 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.377 | 0.495 | 0.000 |
| N2 | -0.377 | -0.495 | 0.000 |
| C3 | -0.377 | 1.755 | 0.000 |
| C4 | 0.377 | -1.755 | 0.000 |
| H5 | -1.457 | 1.583 | 0.000 |
| H6 | 1.457 | -1.583 | 0.000 |
| H7 | -0.077 | 2.325 | 0.884 |
| H8 | -0.077 | 2.325 | -0.884 |
| H9 | 0.077 | -2.325 | 0.884 |
| H10 | 0.077 | -2.325 | -0.884 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2452 | 1.4679 | 2.2504 | 2.1323 | 2.3424 | 2.0820 | 2.0820 | 2.9710 | 2.9710 | N2 | 1.2452 | 2.2504 | 1.4679 | 2.3424 | 2.1323 | 2.9710 | 2.9710 | 2.0820 | 2.0820 | C3 | 1.4679 | 2.2504 | 3.5899 | 1.0937 | 3.8087 | 1.0940 | 1.0940 | 4.1992 | 4.1992 | C4 | 2.2504 | 1.4679 | 3.5899 | 3.8087 | 1.0937 | 4.1992 | 4.1992 | 1.0940 | 1.0940 | H5 | 2.1323 | 2.3424 | 1.0937 | 3.8087 | 4.3031 | 1.7993 | 1.7993 | 4.2904 | 4.2904 | H6 | 2.3424 | 2.1323 | 3.8087 | 1.0937 | 4.3031 | 4.2904 | 4.2904 | 1.7993 | 1.7993 | H7 | 2.0820 | 2.9710 | 1.0940 | 4.1992 | 1.7993 | 4.2904 | 1.7682 | 4.6525 | 4.9772 | H8 | 2.0820 | 2.9710 | 1.0940 | 4.1992 | 1.7993 | 4.2904 | 1.7682 | 4.9772 | 4.6525 | H9 | 2.9710 | 2.0820 | 4.1992 | 1.0940 | 4.2904 | 1.7993 | 4.6525 | 4.9772 | 1.7682 | H10 | 2.9710 | 2.0820 | 4.1992 | 1.0940 | 4.2904 | 1.7993 | 4.9772 | 4.6525 | 1.7682 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.822 | N1 | C3 | H5 | 111.867 | |
| N1 | C3 | H7 | 107.824 | N1 | C3 | H8 | 107.824 | |
| N2 | N1 | C3 | 111.822 | N2 | C4 | H6 | 111.867 | |
| N2 | C4 | H9 | 107.824 | N2 | C4 | H10 | 107.824 | |
| H5 | C3 | H7 | 110.670 | H5 | C3 | H8 | 110.670 | |
| H6 | C4 | H9 | 110.670 | H6 | C4 | H10 | 110.670 | |
| H7 | C3 | H8 | 107.831 | H9 | C4 | H10 | 107.831 |