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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 | -185.975294 |
| Energy at 298.15K | -185.982312 |
| HF Energy | -185.714397 |
| Nuclear repulsion energy | 114.723572 |
| 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 | 3547 | 3153 | 0.00 | |||
| 2 | Ag | 3353 | 2980 | 0.00 | |||
| 3 | Ag | 1695 | 1506 | 0.00 | |||
| 4 | Ag | 1575 | 1400 | 0.00 | |||
| 5 | Ag | 1346 | 1196 | 0.00 | |||
| 6 | Ag | 1245 | 1107 | 0.00 | |||
| 7 | Ag | 951 | 845 | 0.00 | |||
| 8 | Ag | 581 | 516 | 0.00 | |||
| 9 | Au | 3542 | 3149 | 0.94 | |||
| 10 | Au | 1692 | 1504 | 5.67 | |||
| 11 | Au | 1189 | 1057 | 0.10 | |||
| 12 | Au | 282 | 251 | 3.87 | |||
| 13 | Au | 129 | 115 | 0.62 | |||
| 14 | Bg | 3542 | 3148 | 0.00 | |||
| 15 | Bg | 1692 | 1504 | 0.00 | |||
| 16 | Bg | 1101 | 978 | 0.00 | |||
| 17 | Bg | 169 | 150 | 0.00 | |||
| 18 | Bu | 3546 | 3152 | 1.49 | |||
| 19 | Bu | 3353 | 2980 | 0.44 | |||
| 20 | Bu | 1694 | 1506 | 4.02 | |||
| 21 | Bu | 1566 | 1392 | 3.21 | |||
| 22 | Bu | 1176 | 1045 | 1.06 | |||
| 23 | Bu | 1082 | 962 | 5.83 | |||
| 24 | Bu | 350 | 311 | 5.68 |
| A | B | C |
|---|---|---|
| 1.17514 | 0.13969 | 0.13117 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.435 | 0.524 | 0.000 |
| N2 | -0.435 | -0.524 | 0.000 |
| C3 | -0.435 | 1.804 | 0.000 |
| C4 | 0.435 | -1.804 | 0.000 |
| H5 | -1.516 | 1.573 | 0.000 |
| H6 | 1.516 | -1.573 | 0.000 |
| H7 | -0.174 | 2.395 | 0.898 |
| H8 | -0.174 | 2.395 | -0.898 |
| H9 | 0.174 | -2.395 | 0.898 |
| H10 | 0.174 | -2.395 | -0.898 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.3611 | 1.5477 | 2.3281 | 2.2152 | 2.3593 | 2.1635 | 2.1635 | 3.0653 | 3.0653 | N2 | 1.3611 | 2.3281 | 1.5477 | 2.3593 | 2.2152 | 3.0653 | 3.0653 | 2.1635 | 2.1635 | C3 | 1.5477 | 2.3281 | 3.7120 | 1.1064 | 3.9003 | 1.1063 | 1.1063 | 4.3377 | 4.3377 | C4 | 2.3281 | 1.5477 | 3.7120 | 3.9003 | 1.1064 | 4.3377 | 4.3377 | 1.1063 | 1.1063 | H5 | 2.2152 | 2.3593 | 1.1064 | 3.9003 | 4.3697 | 1.8124 | 1.8124 | 4.4060 | 4.4060 | H6 | 2.3593 | 2.2152 | 3.9003 | 1.1064 | 4.3697 | 4.4060 | 4.4060 | 1.8124 | 1.8124 | H7 | 2.1635 | 3.0653 | 1.1063 | 4.3377 | 1.8124 | 4.4060 | 1.7967 | 4.8034 | 5.1284 | H8 | 2.1635 | 3.0653 | 1.1063 | 4.3377 | 1.8124 | 4.4060 | 1.7967 | 5.1284 | 4.8034 | H9 | 3.0653 | 2.1635 | 4.3377 | 1.1063 | 4.4060 | 1.8124 | 4.8034 | 5.1284 | 1.7967 | H10 | 3.0653 | 2.1635 | 4.3377 | 1.1063 | 4.4060 | 1.8124 | 5.1284 | 4.8034 | 1.7967 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 106.156 | N1 | C3 | H5 | 112.084 | |
| N1 | C3 | H7 | 108.055 | N1 | C3 | H8 | 108.055 | |
| N2 | N1 | C3 | 106.156 | N2 | C4 | H6 | 112.084 | |
| N2 | C4 | H9 | 108.055 | N2 | C4 | H10 | 108.055 | |
| H5 | C3 | H7 | 109.984 | H5 | C3 | H8 | 109.984 | |
| H6 | C4 | H9 | 109.984 | H6 | C4 | H10 | 109.984 | |
| H7 | C3 | H8 | 108.585 | H9 | C4 | H10 | 108.585 |