| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -188.698993 |
| Energy at 298.15K | -188.706397 |
| HF Energy | -188.080061 |
| Nuclear repulsion energy | 119.308010 |
| 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 | 3193 | 3041 | 0.00 | |||
| 2 | Ag | 3074 | 2928 | 0.00 | |||
| 3 | Ag | 1580 | 1504 | 0.00 | |||
| 4 | Ag | 1465 | 1396 | 0.00 | |||
| 5 | Ag | 1401 | 1334 | 0.00 | |||
| 6 | Ag | 1216 | 1159 | 0.00 | |||
| 7 | Ag | 939 | 895 | 0.00 | |||
| 8 | Ag | 602 | 573 | 0.00 | |||
| 9 | Au | 3186 | 3035 | 22.57 | |||
| 10 | Au | 1476 | 1406 | 12.81 | |||
| 11 | Au | 1132 | 1078 | 2.08 | |||
| 12 | Au | 289 | 275 | 5.38 | |||
| 13 | Au | 155 | 147 | 2.15 | |||
| 14 | Bg | 3187 | 3035 | 0.00 | |||
| 15 | Bg | 1476 | 1406 | 0.00 | |||
| 16 | Bg | 1033 | 984 | 0.00 | |||
| 17 | Bg | 215 | 204 | 0.00 | |||
| 18 | Bu | 3193 | 3041 | 23.85 | |||
| 19 | Bu | 3073 | 2927 | 40.56 | |||
| 20 | Bu | 1475 | 1405 | 22.58 | |||
| 21 | Bu | 1405 | 1338 | 1.36 | |||
| 22 | Bu | 1129 | 1076 | 1.81 | |||
| 23 | Bu | 1056 | 1006 | 6.66 | |||
| 24 | Bu | 356 | 340 | 12.82 |
| A | B | C |
|---|---|---|
| 1.34427 | 0.14836 | 0.14073 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.383 | 0.501 | 0.000 |
| N2 | -0.383 | -0.501 | 0.000 |
| C3 | -0.383 | 1.754 | 0.000 |
| C4 | 0.383 | -1.754 | 0.000 |
| H5 | -1.470 | 1.570 | 0.000 |
| H6 | 1.470 | -1.570 | 0.000 |
| H7 | -0.085 | 2.333 | 0.889 |
| H8 | -0.085 | 2.333 | -0.889 |
| H9 | 0.085 | -2.333 | 0.889 |
| H10 | 0.085 | -2.333 | -0.889 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2617 | 1.4683 | 2.2551 | 2.1394 | 2.3390 | 2.0892 | 2.0892 | 2.9855 | 2.9855 | N2 | 1.2617 | 2.2551 | 1.4683 | 2.3390 | 2.1394 | 2.9855 | 2.9855 | 2.0892 | 2.0892 | C3 | 1.4683 | 2.2551 | 3.5904 | 1.1029 | 3.8054 | 1.1023 | 1.1023 | 4.2086 | 4.2086 | C4 | 2.2551 | 1.4683 | 3.5904 | 3.8054 | 1.1029 | 4.2086 | 4.2086 | 1.1023 | 1.1023 | H5 | 2.1394 | 2.3390 | 1.1029 | 3.8054 | 4.3016 | 1.8149 | 1.8149 | 4.2942 | 4.2942 | H6 | 2.3390 | 2.1394 | 3.8054 | 1.1029 | 4.3016 | 4.2942 | 4.2942 | 1.8149 | 1.8149 | H7 | 2.0892 | 2.9855 | 1.1023 | 4.2086 | 1.8149 | 4.2942 | 1.7783 | 4.6692 | 4.9964 | H8 | 2.0892 | 2.9855 | 1.1023 | 4.2086 | 1.8149 | 4.2942 | 1.7783 | 4.9964 | 4.6692 | H9 | 2.9855 | 2.0892 | 4.2086 | 1.1023 | 4.2942 | 1.8149 | 4.6692 | 4.9964 | 1.7783 | H10 | 2.9855 | 2.0892 | 4.2086 | 1.1023 | 4.2942 | 1.8149 | 4.9964 | 4.6692 | 1.7783 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.162 | N1 | C3 | H5 | 111.833 | |
| N1 | C3 | H7 | 107.877 | N1 | C3 | H8 | 107.877 | |
| N2 | N1 | C3 | 111.162 | N2 | C4 | H6 | 111.833 | |
| N2 | C4 | H9 | 107.877 | N2 | C4 | H10 | 107.877 | |
| H5 | C3 | H7 | 110.776 | H5 | C3 | H8 | 110.776 | |
| H6 | C4 | H9 | 110.776 | H6 | C4 | H10 | 110.776 | |
| H7 | C3 | H8 | 107.533 | H9 | C4 | H10 | 107.533 |