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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 | -188.739073 |
| Energy at 298.15K | -188.746500 |
| HF Energy | -188.075262 |
| Nuclear repulsion energy | 119.672905 |
| 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 | 3207 | 3019 | 0.00 | |||
| 2 | Ag | 3104 | 2922 | 0.00 | |||
| 3 | Ag | 1685 | 1586 | 0.00 | |||
| 4 | Ag | 1533 | 1443 | 0.00 | |||
| 5 | Ag | 1468 | 1382 | 0.00 | |||
| 6 | Ag | 1247 | 1174 | 0.00 | |||
| 7 | Ag | 959 | 903 | 0.00 | |||
| 8 | Ag | 605 | 570 | 0.00 | |||
| 9 | Au | 3195 | 3008 | 37.55 | |||
| 10 | Au | 1537 | 1447 | 8.75 | |||
| 11 | Au | 1164 | 1096 | 2.40 | |||
| 12 | Au | 293 | 276 | 6.46 | |||
| 13 | Au | 153 | 144 | 1.65 | |||
| 14 | Bg | 3195 | 3008 | 0.00 | |||
| 15 | Bg | 1536 | 1446 | 0.00 | |||
| 16 | Bg | 1067 | 1005 | 0.00 | |||
| 17 | Bg | 212 | 199 | 0.00 | |||
| 18 | Bu | 3207 | 3019 | 36.10 | |||
| 19 | Bu | 3103 | 2921 | 45.86 | |||
| 20 | Bu | 1540 | 1449 | 14.93 | |||
| 21 | Bu | 1466 | 1380 | 1.82 | |||
| 22 | Bu | 1171 | 1102 | 1.12 | |||
| 23 | Bu | 1057 | 995 | 4.52 | |||
| 24 | Bu | 359 | 338 | 12.99 |
| A | B | C |
|---|---|---|
| 1.37347 | 0.14818 | 0.14075 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.379 | 0.498 | 0.000 |
| N2 | -0.379 | -0.498 | 0.000 |
| C3 | -0.379 | 1.758 | 0.000 |
| C4 | 0.379 | -1.758 | 0.000 |
| H5 | -1.455 | 1.585 | 0.000 |
| H6 | 1.455 | -1.585 | 0.000 |
| H7 | -0.082 | 2.327 | 0.881 |
| H8 | -0.082 | 2.327 | -0.881 |
| H9 | 0.082 | -2.327 | 0.881 |
| H10 | 0.082 | -2.327 | -0.881 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2516 | 1.4706 | 2.2558 | 2.1326 | 2.3446 | 2.0820 | 2.0820 | 2.9739 | 2.9739 | N2 | 1.2516 | 2.2558 | 1.4706 | 2.3446 | 2.1326 | 2.9739 | 2.9739 | 2.0820 | 2.0820 | C3 | 1.4706 | 2.2558 | 3.5967 | 1.0901 | 3.8133 | 1.0904 | 1.0904 | 4.2042 | 4.2042 | C4 | 2.2558 | 1.4706 | 3.5967 | 3.8133 | 1.0901 | 4.2042 | 4.2042 | 1.0904 | 1.0904 | H5 | 2.1326 | 2.3446 | 1.0901 | 3.8133 | 4.3039 | 1.7927 | 1.7927 | 4.2946 | 4.2946 | H6 | 2.3446 | 2.1326 | 3.8133 | 1.0901 | 4.3039 | 4.2946 | 4.2946 | 1.7927 | 1.7927 | H7 | 2.0820 | 2.9739 | 1.0904 | 4.2042 | 1.7927 | 4.2946 | 1.7628 | 4.6566 | 4.9791 | H8 | 2.0820 | 2.9739 | 1.0904 | 4.2042 | 1.7927 | 4.2946 | 1.7628 | 4.9791 | 4.6566 | H9 | 2.9739 | 2.0820 | 4.2042 | 1.0904 | 4.2946 | 1.7927 | 4.6566 | 4.9791 | 1.7628 | H10 | 2.9739 | 2.0820 | 4.2042 | 1.0904 | 4.2946 | 1.7927 | 4.9791 | 4.6566 | 1.7628 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.669 | N1 | C3 | H5 | 111.916 | |
| N1 | C3 | H7 | 107.851 | N1 | C3 | H8 | 107.851 | |
| N2 | N1 | C3 | 111.669 | N2 | C4 | H6 | 111.916 | |
| N2 | C4 | H9 | 107.851 | N2 | C4 | H10 | 107.851 | |
| H5 | C3 | H7 | 110.600 | H5 | C3 | H8 | 110.600 | |
| H6 | C4 | H9 | 110.600 | H6 | C4 | H10 | 110.600 | |
| H7 | C3 | H8 | 107.872 | H9 | C4 | H10 | 107.872 |