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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 | -189.017714 |
| Energy at 298.15K | -189.025128 |
| HF Energy | -188.136456 |
| Nuclear repulsion energy | 120.315289 |
| 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 | 3134 | 3002 | ||||
| 2 | Ag | 3055 | 2927 | ||||
| 3 | Ag | 1638 | 1569 | ||||
| 4 | Ag | 1487 | 1424 | ||||
| 5 | Ag | 1419 | 1359 | ||||
| 6 | Ag | 1225 | 1174 | ||||
| 7 | Ag | 938 | 899 | ||||
| 8 | Ag | 603 | 577 | ||||
| 9 | Au | 3122 | 2991 | ||||
| 10 | Au | 1495 | 1432 | ||||
| 11 | Au | 1138 | 1090 | ||||
| 12 | Au | 289 | 277 | ||||
| 13 | Au | 163 | 156 | ||||
| 14 | Bg | 3124 | 2992 | ||||
| 15 | Bg | 1495 | 1432 | ||||
| 16 | Bg | 1043 | 1000 | ||||
| 17 | Bg | 200 | 191 | ||||
| 18 | Bu | 3135 | 3003 | ||||
| 19 | Bu | 3053 | 2925 | ||||
| 20 | Bu | 1497 | 1434 | ||||
| 21 | Bu | 1420 | 1360 | ||||
| 22 | Bu | 1142 | 1094 | ||||
| 23 | Bu | 1049 | 1005 | ||||
| 24 | Bu | 359 | 344 |
| A | B | C |
|---|---|---|
| 1.39447 | 0.14958 | 0.14217 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.374 | 0.495 | 0.000 |
| N2 | -0.374 | -0.495 | 0.000 |
| C3 | -0.374 | 1.750 | 0.000 |
| C4 | 0.374 | -1.750 | 0.000 |
| H5 | -1.448 | 1.576 | 0.000 |
| H6 | 1.448 | -1.576 | 0.000 |
| H7 | -0.077 | 2.319 | 0.878 |
| H8 | -0.077 | 2.319 | -0.878 |
| H9 | 0.077 | -2.319 | 0.878 |
| H10 | 0.077 | -2.319 | -0.878 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2416 | 1.4610 | 2.2450 | 2.1189 | 2.3329 | 2.0735 | 2.0735 | 2.9627 | 2.9627 | N2 | 1.2416 | 2.2450 | 1.4610 | 2.3329 | 2.1189 | 2.9627 | 2.9627 | 2.0735 | 2.0735 | C3 | 1.4610 | 2.2450 | 3.5788 | 1.0878 | 3.7924 | 1.0879 | 1.0879 | 4.1865 | 4.1865 | C4 | 2.2450 | 1.4610 | 3.5788 | 3.7924 | 1.0878 | 4.1865 | 4.1865 | 1.0879 | 1.0879 | H5 | 2.1189 | 2.3329 | 1.0878 | 3.7924 | 4.2805 | 1.7901 | 1.7901 | 4.2735 | 4.2735 | H6 | 2.3329 | 2.1189 | 3.7924 | 1.0878 | 4.2805 | 4.2735 | 4.2735 | 1.7901 | 1.7901 | H7 | 2.0735 | 2.9627 | 1.0879 | 4.1865 | 1.7901 | 4.2735 | 1.7565 | 4.6397 | 4.9610 | H8 | 2.0735 | 2.9627 | 1.0879 | 4.1865 | 1.7901 | 4.2735 | 1.7565 | 4.9610 | 4.6397 | H9 | 2.9627 | 2.0735 | 4.1865 | 1.0879 | 4.2735 | 1.7901 | 4.6397 | 4.9610 | 1.7565 | H10 | 2.9627 | 2.0735 | 4.1865 | 1.0879 | 4.2735 | 1.7901 | 4.9610 | 4.6397 | 1.7565 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.083 | N1 | C3 | H5 | 111.628 | |
| N1 | C3 | H7 | 107.977 | N1 | C3 | H8 | 107.977 | |
| N2 | N1 | C3 | 112.083 | N2 | C4 | H6 | 111.628 | |
| N2 | C4 | H9 | 107.977 | N2 | C4 | H10 | 107.977 | |
| H5 | C3 | H7 | 110.723 | H5 | C3 | H8 | 110.723 | |
| H6 | C4 | H9 | 110.723 | H6 | C4 | H10 | 110.723 | |
| H7 | C3 | H8 | 107.664 | H9 | C4 | H10 | 107.664 |