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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 | -188.733054 |
| Energy at 298.15K | -188.740497 |
| HF Energy | -188.075804 |
| Nuclear repulsion energy | 119.850365 |
| 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 | 3221 | 3020 | 0.00 | |||
| 2 | Ag | 3116 | 2922 | 0.00 | |||
| 3 | Ag | 1713 | 1606 | 0.00 | |||
| 4 | Ag | 1538 | 1442 | 0.00 | |||
| 5 | Ag | 1475 | 1383 | 0.00 | |||
| 6 | Ag | 1255 | 1176 | 0.00 | |||
| 7 | Ag | 967 | 907 | 0.00 | |||
| 8 | Ag | 610 | 572 | 0.00 | |||
| 9 | Au | 3209 | 3009 | 35.09 | |||
| 10 | Au | 1540 | 1444 | 9.24 | |||
| 11 | Au | 1168 | 1095 | 2.28 | |||
| 12 | Au | 295 | 277 | 6.46 | |||
| 13 | Au | 154 | 144 | 1.62 | |||
| 14 | Bg | 3209 | 3009 | 0.00 | |||
| 15 | Bg | 1540 | 1444 | 0.00 | |||
| 16 | Bg | 1071 | 1004 | 0.00 | |||
| 17 | Bg | 213 | 200 | 0.00 | |||
| 18 | Bu | 3221 | 3020 | 34.12 | |||
| 19 | Bu | 3115 | 2921 | 40.21 | |||
| 20 | Bu | 1544 | 1448 | 14.84 | |||
| 21 | Bu | 1474 | 1382 | 0.98 | |||
| 22 | Bu | 1175 | 1102 | 1.17 | |||
| 23 | Bu | 1069 | 1002 | 4.26 | |||
| 24 | Bu | 361 | 338 | 12.97 |
| A | B | C |
|---|---|---|
| 1.37918 | 0.14856 | 0.14114 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.378 | 0.497 | 0.000 |
| N2 | -0.378 | -0.497 | 0.000 |
| C3 | -0.378 | 1.756 | 0.000 |
| C4 | 0.378 | -1.756 | 0.000 |
| H5 | -1.454 | 1.585 | 0.000 |
| H6 | 1.454 | -1.585 | 0.000 |
| H7 | -0.081 | 2.324 | 0.881 |
| H8 | -0.081 | 2.324 | -0.881 |
| H9 | 0.081 | -2.324 | 0.881 |
| H10 | 0.081 | -2.324 | -0.881 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2480 | 1.4686 | 2.2522 | 2.1306 | 2.3430 | 2.0802 | 2.0802 | 2.9701 | 2.9701 | N2 | 1.2480 | 2.2522 | 1.4686 | 2.3430 | 2.1306 | 2.9701 | 2.9701 | 2.0802 | 2.0802 | C3 | 1.4686 | 2.2522 | 3.5918 | 1.0894 | 3.8097 | 1.0897 | 1.0897 | 4.1992 | 4.1992 | C4 | 2.2522 | 1.4686 | 3.5918 | 3.8097 | 1.0894 | 4.1992 | 4.1992 | 1.0897 | 1.0897 | H5 | 2.1306 | 2.3430 | 1.0894 | 3.8097 | 4.3012 | 1.7912 | 1.7912 | 4.2909 | 4.2909 | H6 | 2.3430 | 2.1306 | 3.8097 | 1.0894 | 4.3012 | 4.2909 | 4.2909 | 1.7912 | 1.7912 | H7 | 2.0802 | 2.9701 | 1.0897 | 4.1992 | 1.7912 | 4.2909 | 1.7615 | 4.6516 | 4.9740 | H8 | 2.0802 | 2.9701 | 1.0897 | 4.1992 | 1.7912 | 4.2909 | 1.7615 | 4.9740 | 4.6516 | H9 | 2.9701 | 2.0802 | 4.1992 | 1.0897 | 4.2909 | 1.7912 | 4.6516 | 4.9740 | 1.7615 | H10 | 2.9701 | 2.0802 | 4.1992 | 1.0897 | 4.2909 | 1.7912 | 4.9740 | 4.6516 | 1.7615 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.752 | N1 | C3 | H5 | 111.948 | |
| N1 | C3 | H7 | 107.881 | N1 | C3 | H8 | 107.881 | |
| N2 | N1 | C3 | 111.752 | N2 | C4 | H6 | 111.948 | |
| N2 | C4 | H9 | 107.881 | N2 | C4 | H10 | 107.881 | |
| H5 | C3 | H7 | 110.568 | H5 | C3 | H8 | 110.568 | |
| H6 | C4 | H9 | 110.568 | H6 | C4 | H10 | 110.568 | |
| H7 | C3 | H8 | 107.845 | H9 | C4 | H10 | 107.845 |