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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 | -188.773639 |
| Energy at 298.15K | -188.780997 |
| HF Energy | -188.080210 |
| Nuclear repulsion energy | 119.065462 |
| 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 | 3153 | 3037 | ||||
| 2 | Ag | 3045 | 2933 | ||||
| 3 | Ag | 1628 | 1568 | ||||
| 4 | Ag | 1463 | 1409 | ||||
| 5 | Ag | 1401 | 1350 | ||||
| 6 | Ag | 1213 | 1168 | ||||
| 7 | Ag | 932 | 898 | ||||
| 8 | Ag | 597 | 575 | ||||
| 9 | Au | 3142 | 3026 | ||||
| 10 | Au | 1471 | 1417 | ||||
| 11 | Au | 1125 | 1083 | ||||
| 12 | Au | 285 | 274 | ||||
| 13 | Au | 145 | 139 | ||||
| 14 | Bg | 3142 | 3026 | ||||
| 15 | Bg | 1470 | 1416 | ||||
| 16 | Bg | 1030 | 992 | ||||
| 17 | Bg | 206 | 199 | ||||
| 18 | Bu | 3152 | 3036 | ||||
| 19 | Bu | 3044 | 2932 | ||||
| 20 | Bu | 1469 | 1415 | ||||
| 21 | Bu | 1401 | 1349 | ||||
| 22 | Bu | 1126 | 1085 | ||||
| 23 | Bu | 1037 | 999 | ||||
| 24 | Bu | 354 | 341 |
| A | B | C |
|---|---|---|
| 1.34473 | 0.14746 | 0.13996 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.382 | 0.499 | 0.000 |
| N2 | -0.382 | -0.499 | 0.000 |
| C3 | -0.382 | 1.760 | 0.000 |
| C4 | 0.382 | -1.760 | 0.000 |
| H5 | -1.472 | 1.579 | 0.000 |
| H6 | 1.472 | -1.579 | 0.000 |
| H7 | -0.082 | 2.340 | 0.892 |
| H8 | -0.082 | 2.340 | -0.892 |
| H9 | 0.082 | -2.340 | 0.892 |
| H10 | 0.082 | -2.340 | -0.892 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2572 | 1.4754 | 2.2592 | 2.1467 | 2.3468 | 2.0976 | 2.0976 | 2.9904 | 2.9904 | N2 | 1.2572 | 2.2592 | 1.4754 | 2.3468 | 2.1467 | 2.9904 | 2.9904 | 2.0976 | 2.0976 | C3 | 1.4754 | 2.2592 | 3.6029 | 1.1049 | 3.8204 | 1.1048 | 1.1048 | 4.2216 | 4.2216 | C4 | 2.2592 | 1.4754 | 3.6029 | 3.8204 | 1.1049 | 4.2216 | 4.2216 | 1.1048 | 1.1048 | H5 | 2.1467 | 2.3468 | 1.1049 | 3.8204 | 4.3187 | 1.8180 | 1.8180 | 4.3096 | 4.3096 | H6 | 2.3468 | 2.1467 | 3.8204 | 1.1049 | 4.3187 | 4.3096 | 4.3096 | 1.8180 | 1.8180 | H7 | 2.0976 | 2.9904 | 1.1048 | 4.2216 | 1.8180 | 4.3096 | 1.7833 | 4.6823 | 5.0104 | H8 | 2.0976 | 2.9904 | 1.1048 | 4.2216 | 1.8180 | 4.3096 | 1.7833 | 5.0104 | 4.6823 | H9 | 2.9904 | 2.0976 | 4.2216 | 1.1048 | 4.3096 | 1.8180 | 4.6823 | 5.0104 | 1.7833 | H10 | 2.9904 | 2.0976 | 4.2216 | 1.1048 | 4.3096 | 1.8180 | 5.0104 | 4.6823 | 1.7833 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.289 | N1 | C3 | H5 | 111.807 | |
| N1 | C3 | H7 | 107.912 | N1 | C3 | H8 | 107.912 | |
| N2 | N1 | C3 | 111.289 | N2 | C4 | H6 | 111.807 | |
| N2 | C4 | H9 | 107.912 | N2 | C4 | H10 | 107.912 | |
| H5 | C3 | H7 | 110.718 | H5 | C3 | H8 | 110.718 | |
| H6 | C4 | H9 | 110.718 | H6 | C4 | H10 | 110.718 | |
| H7 | C3 | H8 | 107.616 | H9 | C4 | H10 | 107.616 |