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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 | -377.320404 |
| Energy at 298.15K | -377.324697 |
| HF Energy | -376.465009 |
| Nuclear repulsion energy | 236.372839 |
| 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 | 3942 | 3663 | 0.00 | |||
| 2 | Ag | 2004 | 1862 | 0.00 | |||
| 3 | Ag | 1574 | 1462 | 0.00 | |||
| 4 | Ag | 1308 | 1215 | 0.00 | |||
| 5 | Ag | 894 | 830 | 0.00 | |||
| 6 | Ag | 599 | 557 | 0.00 | |||
| 7 | Ag | 445 | 414 | 0.00 | |||
| 8 | Au | 702 | 652 | 275.43 | |||
| 9 | Au | 504 | 469 | 87.18 | |||
| 10 | Au | 125 | 116 | 6.63 | |||
| 11 | Bg | 890 | 827 | 0.00 | |||
| 12 | Bg | 691 | 642 | 0.00 | |||
| 13 | Bu | 3943 | 3664 | 259.31 | |||
| 14 | Bu | 2001 | 1860 | 590.80 | |||
| 15 | Bu | 1436 | 1334 | 980.54 | |||
| 16 | Bu | 1282 | 1191 | 11.13 | |||
| 17 | Bu | 721 | 670 | 29.54 | |||
| 18 | Bu | 295 | 274 | 52.31 |
| A | B | C |
|---|---|---|
| 0.19814 | 0.12968 | 0.07838 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.052 | 0.767 | 0.000 |
| C2 | 0.052 | -0.767 | 0.000 |
| O3 | 1.110 | 1.370 | 0.000 |
| O4 | -1.110 | -1.370 | 0.000 |
| O5 | -1.110 | 1.305 | 0.000 |
| O6 | 1.110 | -1.305 | 0.000 |
| H7 | 1.806 | 0.715 | 0.000 |
| H8 | -1.806 | -0.715 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5373 | 1.3086 | 2.3844 | 1.1870 | 2.3751 | 1.8582 | 2.2960 | C2 | 1.5373 | 2.3844 | 1.3086 | 2.3751 | 1.1870 | 2.2960 | 1.8582 | O3 | 1.3086 | 2.3844 | 3.5260 | 2.2205 | 2.6747 | 0.9560 | 3.5841 | O4 | 2.3844 | 1.3086 | 3.5260 | 2.6747 | 2.2205 | 3.5841 | 0.9560 | O5 | 1.1870 | 2.3751 | 2.2205 | 2.6747 | 3.4259 | 2.9747 | 2.1360 | O6 | 2.3751 | 1.1870 | 2.6747 | 2.2205 | 3.4259 | 2.1360 | 2.9747 | H7 | 1.8582 | 2.2960 | 0.9560 | 3.5841 | 2.9747 | 2.1360 | 3.8841 | H8 | 2.2960 | 1.8582 | 3.5841 | 0.9560 | 2.1360 | 2.9747 | 3.8841 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.579 | C1 | C2 | O6 | 120.805 | |
| C1 | O3 | H7 | 109.293 | C2 | C1 | O3 | 113.579 | |
| C2 | C1 | O5 | 120.805 | C2 | O4 | H8 | 109.293 | |
| O3 | C1 | O5 | 125.615 | O4 | C2 | O6 | 125.615 |