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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 | -371.626707 |
| Energy at 298.15K | -371.629852 |
| HF Energy | -371.287239 |
| Nuclear repulsion energy | 224.255600 |
| 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 | 3775 | 3356 | 0.00 | |||
| 2 | Ag | 1839 | 1634 | 0.00 | |||
| 3 | Ag | 1561 | 1388 | 0.00 | |||
| 4 | Ag | 1292 | 1149 | 0.00 | |||
| 5 | Ag | 800 | 711 | 0.00 | |||
| 6 | Ag | 559 | 497 | 0.00 | |||
| 7 | Ag | 300 | 266 | 0.00 | |||
| 8 | Au | 674 | 599 | 128.05 | |||
| 9 | Au | 387 | 344 | 28.65 | |||
| 10 | Au | 139 | 123 | 0.54 | |||
| 11 | Bg | 730 | 649 | 0.00 | |||
| 12 | Bg | 663 | 590 | 0.00 | |||
| 13 | Bu | 3779 | 3359 | 4.74 | |||
| 14 | Bu | 1856 | 1650 | 31.70 | |||
| 15 | Bu | 1491 | 1326 | 319.22 | |||
| 16 | Bu | 1216 | 1081 | 93.27 | |||
| 17 | Bu | 614 | 546 | 21.45 | |||
| 18 | Bu | 56 | 49 | 28.16 |
| A | B | C |
|---|---|---|
| 0.17516 | 0.11906 | 0.07088 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.063 | 0.793 | 0.000 |
| C2 | 0.063 | -0.793 | 0.000 |
| O3 | 1.185 | 1.431 | 0.000 |
| O4 | -1.185 | -1.431 | 0.000 |
| O5 | -1.185 | 1.369 | 0.000 |
| O6 | 1.185 | -1.369 | 0.000 |
| H7 | 1.805 | 0.618 | 0.000 |
| H8 | -1.805 | -0.618 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5908 | 1.4016 | 2.4911 | 1.2614 | 2.4962 | 1.8757 | 2.2415 | C2 | 1.5908 | 2.4911 | 1.4016 | 2.4962 | 1.2614 | 2.2415 | 1.8757 | O3 | 1.4016 | 2.4911 | 3.7161 | 2.3708 | 2.8002 | 1.0224 | 3.6245 | O4 | 2.4911 | 1.4016 | 3.7161 | 2.8002 | 2.3708 | 3.6245 | 1.0224 | O5 | 1.2614 | 2.4962 | 2.3708 | 2.8002 | 3.6212 | 3.0825 | 2.0814 | O6 | 2.4962 | 1.2614 | 2.8002 | 2.3708 | 3.6212 | 2.0814 | 3.0825 | H7 | 1.8757 | 2.2415 | 1.0224 | 3.6245 | 3.0825 | 2.0814 | 3.8150 | H8 | 2.2415 | 1.8757 | 3.6245 | 1.0224 | 2.0814 | 3.0825 | 3.8150 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 112.557 | C1 | C2 | O6 | 121.708 | |
| C1 | O3 | H7 | 100.219 | C2 | C1 | O3 | 112.557 | |
| C2 | C1 | O5 | 121.708 | C2 | O4 | H8 | 100.219 | |
| O3 | C1 | O5 | 125.734 | O4 | C2 | O6 | 125.734 |