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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 | -188.812226 |
| Energy at 298.15K | -188.819649 |
| HF Energy | -188.129965 |
| Nuclear repulsion energy | 120.149488 |
| 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 | 3171 | 3006 | 0.00 | |||
| 2 | Ag | 3073 | 2914 | 0.00 | |||
| 3 | Ag | 1707 | 1618 | 0.00 | |||
| 4 | Ag | 1510 | 1431 | 0.00 | |||
| 5 | Ag | 1462 | 1386 | 0.00 | |||
| 6 | Ag | 1249 | 1184 | 0.00 | |||
| 7 | Ag | 964 | 913 | 0.00 | |||
| 8 | Ag | 614 | 582 | 0.00 | |||
| 9 | Au | 3161 | 2996 | 32.29 | |||
| 10 | Au | 1506 | 1428 | 13.56 | |||
| 11 | Au | 1167 | 1106 | 3.61 | |||
| 12 | Au | 297 | 282 | 5.80 | |||
| 13 | Au | 138 | 131 | 1.31 | |||
| 14 | Bg | 3161 | 2997 | 0.00 | |||
| 15 | Bg | 1506 | 1427 | 0.00 | |||
| 16 | Bg | 1070 | 1014 | 0.00 | |||
| 17 | Bg | 203 | 192 | 0.00 | |||
| 18 | Bu | 3171 | 3006 | 33.59 | |||
| 19 | Bu | 3073 | 2913 | 44.09 | |||
| 20 | Bu | 1514 | 1435 | 21.60 | |||
| 21 | Bu | 1463 | 1387 | 0.57 | |||
| 22 | Bu | 1172 | 1111 | 1.86 | |||
| 23 | Bu | 1063 | 1008 | 4.65 | |||
| 24 | Bu | 365 | 346 | 12.81 |
| A | B | C |
|---|---|---|
| 1.39878 | 0.14878 | 0.14155 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.372 | 0.493 | 0.000 |
| N2 | -0.372 | -0.493 | 0.000 |
| C3 | -0.372 | 1.756 | 0.000 |
| C4 | 0.372 | -1.756 | 0.000 |
| H5 | -1.451 | 1.590 | 0.000 |
| H6 | 1.451 | -1.590 | 0.000 |
| H7 | -0.070 | 2.323 | 0.881 |
| H8 | -0.070 | 2.323 | -0.881 |
| H9 | 0.070 | -2.323 | 0.881 |
| H10 | 0.070 | -2.323 | -0.881 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2351 | 1.4659 | 2.2483 | 2.1280 | 2.3459 | 2.0792 | 2.0792 | 2.9661 | 2.9661 | N2 | 1.2351 | 2.2483 | 1.4659 | 2.3459 | 2.1280 | 2.9661 | 2.9661 | 2.0792 | 2.0792 | C3 | 1.4659 | 2.2483 | 3.5891 | 1.0911 | 3.8104 | 1.0909 | 1.0909 | 4.1963 | 4.1963 | C4 | 2.2483 | 1.4659 | 3.5891 | 3.8104 | 1.0911 | 4.1963 | 4.1963 | 1.0909 | 1.0909 | H5 | 2.1280 | 2.3459 | 1.0911 | 3.8104 | 4.3055 | 1.7942 | 1.7942 | 4.2904 | 4.2904 | H6 | 2.3459 | 2.1280 | 3.8104 | 1.0911 | 4.3055 | 4.2904 | 4.2904 | 1.7942 | 1.7942 | H7 | 2.0792 | 2.9661 | 1.0909 | 4.1963 | 1.7942 | 4.2904 | 1.7625 | 4.6486 | 4.9715 | H8 | 2.0792 | 2.9661 | 1.0909 | 4.1963 | 1.7942 | 4.2904 | 1.7625 | 4.9715 | 4.6486 | H9 | 2.9661 | 2.0792 | 4.1963 | 1.0909 | 4.2904 | 1.7942 | 4.6486 | 4.9715 | 1.7625 | H10 | 2.9661 | 2.0792 | 4.1963 | 1.0909 | 4.2904 | 1.7942 | 4.9715 | 4.6486 | 1.7625 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 112.412 | N1 | C3 | H5 | 111.820 | |
| N1 | C3 | H7 | 107.921 | N1 | C3 | H8 | 107.921 | |
| N2 | N1 | C3 | 112.412 | N2 | C4 | H6 | 111.820 | |
| N2 | C4 | H9 | 107.921 | N2 | C4 | H10 | 107.921 | |
| H5 | C3 | H7 | 110.631 | H5 | C3 | H8 | 110.631 | |
| H6 | C4 | H9 | 110.631 | H6 | C4 | H10 | 110.631 | |
| H7 | C3 | H8 | 107.765 | H9 | C4 | H10 | 107.765 |