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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 | -229.505470 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 132.903248 |
| 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 | 3163 | 3020 | ||||
| 2 | Ag | 3051 | 2913 | ||||
| 3 | Ag | 1560 | 1489 | ||||
| 4 | Ag | 1486 | 1419 | ||||
| 5 | Ag | 1267 | 1210 | ||||
| 6 | Ag | 1083 | 1034 | ||||
| 7 | Ag | 802 | 766 | ||||
| 8 | Ag | 483 | 461 | ||||
| 9 | Au | 3131 | 2990 | ||||
| 10 | Au | 1507 | 1439 | ||||
| 11 | Au | 1188 | 1135 | ||||
| 12 | Au | 215 | 206 | ||||
| 13 | Au | 32i | 30i | ||||
| 14 | Bg | 3131 | 2989 | ||||
| 15 | Bg | 1507 | 1439 | ||||
| 16 | Bg | 1194 | 1140 | ||||
| 17 | Bg | 268 | 256 | ||||
| 18 | Bu | 3163 | 3020 | ||||
| 19 | Bu | 3049 | 2911 | ||||
| 20 | Bu | 1555 | 1484 | ||||
| 21 | Bu | 1476 | 1410 | ||||
| 22 | Bu | 1184 | 1130 | ||||
| 23 | Bu | 1071 | 1022 | ||||
| 24 | Bu | 304 | 290 |
| A | B | C |
|---|---|---|
| 1.01314 | 0.15249 | 0.13970 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -0.452 | 0.590 | 0.000 |
| O2 | 0.452 | -0.590 | 0.000 |
| C3 | 0.452 | 1.690 | 0.000 |
| C4 | -0.452 | -1.690 | 0.000 |
| H5 | -0.195 | 2.575 | 0.000 |
| H6 | 1.082 | 1.681 | 0.899 |
| H7 | 1.082 | 1.681 | -0.899 |
| H8 | 0.195 | -2.575 | 0.000 |
| H9 | -1.082 | -1.681 | 0.899 |
| H10 | -1.082 | -1.681 | -0.899 |
| O1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4866 | 1.4236 | 2.2801 | 2.0013 | 2.0858 | 2.0858 | 3.2304 | 2.5223 | 2.5223 | O2 | 1.4866 | 2.2801 | 1.4236 | 3.2304 | 2.5223 | 2.5223 | 2.0013 | 2.0858 | 2.0858 | C3 | 1.4236 | 2.2801 | 3.4988 | 1.0959 | 1.0981 | 1.0981 | 4.2726 | 3.8109 | 3.8109 | C4 | 2.2801 | 1.4236 | 3.4988 | 4.2726 | 3.8109 | 3.8109 | 1.0959 | 1.0981 | 1.0981 | H5 | 2.0013 | 3.2304 | 1.0959 | 4.2726 | 1.7995 | 1.7995 | 5.1644 | 4.4390 | 4.4390 | H6 | 2.0858 | 2.5223 | 1.0981 | 3.8109 | 1.7995 | 1.7988 | 4.4390 | 3.9975 | 4.3836 | H7 | 2.0858 | 2.5223 | 1.0981 | 3.8109 | 1.7995 | 1.7988 | 4.4390 | 4.3836 | 3.9975 | H8 | 3.2304 | 2.0013 | 4.2726 | 1.0959 | 5.1644 | 4.4390 | 4.4390 | 1.7995 | 1.7995 | H9 | 2.5223 | 2.0858 | 3.8109 | 1.0981 | 4.4390 | 3.9975 | 4.3836 | 1.7995 | 1.7988 | H10 | 2.5223 | 2.0858 | 3.8109 | 1.0981 | 4.4390 | 4.3836 | 3.9975 | 1.7995 | 1.7988 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | C4 | 103.141 | O1 | C3 | H5 | 104.426 | |
| O1 | C3 | H6 | 110.955 | O1 | C3 | H7 | 110.955 | |
| O2 | O1 | C3 | 103.141 | O2 | C4 | H8 | 104.426 | |
| O2 | C4 | H9 | 110.955 | O2 | C4 | H10 | 110.955 | |
| H5 | C3 | H6 | 110.207 | H5 | C3 | H7 | 110.207 | |
| H6 | C3 | H7 | 109.975 | H8 | C4 | H9 | 110.207 | |
| H8 | C4 | H10 | 110.207 | H9 | C4 | H10 | 109.975 |