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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -376.854128 |
| Energy at 298.15K | -376.857979 |
| HF Energy | -376.159028 |
| Nuclear repulsion energy | 227.940424 |
| 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 | 3570 | 3440 | 0.00 | |||
| 2 | Ag | 1746 | 1682 | 0.00 | |||
| 3 | Ag | 1358 | 1309 | 0.00 | |||
| 4 | Ag | 1224 | 1179 | 0.00 | |||
| 5 | Ag | 786 | 758 | 0.00 | |||
| 6 | Ag | 545 | 525 | 0.00 | |||
| 7 | Ag | 411 | 396 | 0.00 | |||
| 8 | Au | 626 | 603 | 357.55 | |||
| 9 | Au | 421 | 405 | 79.82 | |||
| 10 | Au | 115 | 111 | 4.99 | |||
| 11 | Bg | 711 | 685 | 0.00 | |||
| 12 | Bg | 604 | 582 | 0.00 | |||
| 13 | Bu | 3570 | 3440 | 178.65 | |||
| 14 | Bu | 1751 | 1688 | 253.79 | |||
| 15 | Bu | 1274 | 1228 | 712.79 | |||
| 16 | Bu | 1157 | 1115 | 119.74 | |||
| 17 | Bu | 646 | 623 | 20.60 | |||
| 18 | Bu | 268 | 259 | 51.46 |
| A | B | C |
|---|---|---|
| 0.18375 | 0.12162 | 0.07318 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.052 | 0.771 | 0.000 |
| C2 | 0.052 | -0.771 | 0.000 |
| O3 | 1.152 | 1.422 | 0.000 |
| O4 | -1.152 | -1.422 | 0.000 |
| O5 | -1.152 | 1.345 | 0.000 |
| O6 | 1.152 | -1.345 | 0.000 |
| H7 | 1.908 | 0.789 | 0.000 |
| H8 | -1.908 | -0.789 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5447 | 1.3687 | 2.4528 | 1.2407 | 2.4345 | 1.9598 | 2.4241 | C2 | 1.5447 | 2.4528 | 1.3687 | 2.4345 | 1.2407 | 2.4241 | 1.9598 | O3 | 1.3687 | 2.4528 | 3.6596 | 2.3046 | 2.7673 | 0.9856 | 3.7747 | O4 | 2.4528 | 1.3687 | 3.6596 | 2.7673 | 2.3046 | 3.7747 | 0.9856 | O5 | 1.2407 | 2.4345 | 2.3046 | 2.7673 | 3.5420 | 3.1093 | 2.2647 | O6 | 2.4345 | 1.2407 | 2.7673 | 2.3046 | 3.5420 | 2.2647 | 3.1093 | H7 | 1.9598 | 2.4241 | 0.9856 | 3.7747 | 3.1093 | 2.2647 | 4.1289 | H8 | 2.4241 | 1.9598 | 3.7747 | 0.9856 | 2.2647 | 3.1093 | 4.1289 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 114.544 | C1 | C2 | O6 | 121.470 | |
| C1 | O3 | H7 | 111.662 | C2 | C1 | O3 | 114.544 | |
| C2 | C1 | O5 | 121.470 | C2 | O4 | H8 | 111.662 | |
| O3 | C1 | O5 | 123.985 | O4 | C2 | O6 | 123.985 |