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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 | -188.934968 |
| Energy at 298.15K | -188.928853 |
| HF Energy | -188.068397 |
| Nuclear repulsion energy | 121.139416 |
| 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 | 3290 | 3290 | 0.00 | |||
| 2 | Ag | 3194 | 3194 | 0.00 | |||
| 3 | Ag | 1954 | 1954 | 0.00 | |||
| 4 | Ag | 1615 | 1615 | 0.00 | |||
| 5 | Ag | 1565 | 1565 | 0.00 | |||
| 6 | Ag | 1349 | 1349 | 0.00 | |||
| 7 | Ag | 1029 | 1029 | 0.00 | |||
| 8 | Ag | 642 | 642 | 0.00 | |||
| 9 | Au | 3269 | 3269 | 55.82 | |||
| 10 | Au | 1614 | 1614 | 10.08 | |||
| 11 | Au | 1252 | 1252 | 2.91 | |||
| 12 | Au | 317 | 317 | 7.41 | |||
| 13 | Au | 169 | 169 | 1.47 | |||
| 14 | Bg | 3269 | 3269 | 0.00 | |||
| 15 | Bg | 1613 | 1613 | 0.00 | |||
| 16 | Bg | 1149 | 1149 | 0.00 | |||
| 17 | Bg | 230 | 230 | 0.00 | |||
| 18 | Bu | 3289 | 3289 | 48.90 | |||
| 19 | Bu | 3192 | 3192 | 66.34 | |||
| 20 | Bu | 1620 | 1620 | 19.91 | |||
| 21 | Bu | 1560 | 1560 | 5.44 | |||
| 22 | Bu | 1255 | 1255 | 2.33 | |||
| 23 | Bu | 1137 | 1137 | 9.51 | |||
| 24 | Bu | 377 | 377 | 15.23 |
| A | B | C |
|---|---|---|
| 1.35451 | 0.14829 | 0.14072 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.360 | 0.486 | 0.000 |
| N2 | -0.360 | -0.486 | 0.000 |
| C3 | -0.360 | 1.749 | 0.000 |
| C4 | 0.360 | -1.749 | 0.000 |
| H5 | -1.437 | 1.604 | 0.000 |
| H6 | 1.437 | -1.604 | 0.000 |
| H7 | -0.054 | 2.313 | 0.878 |
| H8 | -0.054 | 2.313 | -0.878 |
| H9 | 0.054 | -2.313 | 0.878 |
| H10 | 0.054 | -2.313 | -0.878 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2097 | 1.4544 | 2.2352 | 2.1164 | 2.3508 | 2.0690 | 2.0690 | 2.9494 | 2.9494 | N2 | 1.2097 | 2.2352 | 1.4544 | 2.3508 | 2.1164 | 2.9494 | 2.9494 | 2.0690 | 2.0690 | C3 | 1.4544 | 2.2352 | 3.5720 | 1.0863 | 3.8044 | 1.0873 | 1.0873 | 4.1767 | 4.1767 | C4 | 2.2352 | 1.4544 | 3.5720 | 3.8044 | 1.0863 | 4.1767 | 4.1767 | 1.0873 | 1.0873 | H5 | 2.1164 | 2.3508 | 1.0863 | 3.8044 | 4.3066 | 1.7849 | 1.7849 | 4.2820 | 4.2820 | H6 | 2.3508 | 2.1164 | 3.8044 | 1.0863 | 4.3066 | 4.2820 | 4.2820 | 1.7849 | 1.7849 | H7 | 2.0690 | 2.9494 | 1.0873 | 4.1767 | 1.7849 | 4.2820 | 1.7556 | 4.6274 | 4.9493 | H8 | 2.0690 | 2.9494 | 1.0873 | 4.1767 | 1.7849 | 4.2820 | 1.7556 | 4.9493 | 4.6274 | H9 | 2.9494 | 2.0690 | 4.1767 | 1.0873 | 4.2820 | 1.7849 | 4.6274 | 4.9493 | 1.7556 | H10 | 2.9494 | 2.0690 | 4.1767 | 1.0873 | 4.2820 | 1.7849 | 4.9493 | 4.6274 | 1.7556 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 113.755 | N1 | C3 | H5 | 112.003 | |
| N1 | C3 | H7 | 108.108 | N1 | C3 | H8 | 108.108 | |
| N2 | N1 | C3 | 113.755 | N2 | C4 | H6 | 112.003 | |
| N2 | C4 | H9 | 108.108 | N2 | C4 | H10 | 108.108 | |
| H5 | C3 | H7 | 110.406 | H5 | C3 | H8 | 110.406 | |
| H6 | C4 | H9 | 110.406 | H6 | C4 | H10 | 110.406 | |
| H7 | C3 | H8 | 107.666 | H9 | C4 | H10 | 107.666 |