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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 | -377.612303 |
| Energy at 298.15K | -377.616458 |
| HF Energy | -376.458916 |
| Nuclear repulsion energy | 233.825224 |
| 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 | 3702 | 3506 | 0.00 | |||
| 2 | Ag | 1839 | 1742 | 0.00 | |||
| 3 | Ag | 1490 | 1411 | 0.00 | |||
| 4 | Ag | 1242 | 1176 | 0.00 | |||
| 5 | Ag | 840 | 795 | 0.00 | |||
| 6 | Ag | 574 | 543 | 0.00 | |||
| 7 | Ag | 423 | 401 | 0.00 | |||
| 8 | Au | 711 | 674 | 242.58 | |||
| 9 | Au | 467 | 443 | 64.63 | |||
| 10 | Au | 128 | 121 | 5.10 | |||
| 11 | Bg | 829 | 785 | 0.00 | |||
| 12 | Bg | 695 | 658 | 0.00 | |||
| 13 | Bu | 3705 | 3509 | 229.14 | |||
| 14 | Bu | 1862 | 1764 | 354.24 | |||
| 15 | Bu | 1369 | 1296 | 873.47 | |||
| 16 | Bu | 1221 | 1157 | 11.93 | |||
| 17 | Bu | 679 | 643 | 24.26 | |||
| 18 | Bu | 282 | 267 | 52.06 |
| A | B | C |
|---|---|---|
| 0.19267 | 0.12794 | 0.07688 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.769 | 0.000 |
| C2 | 0.053 | -0.769 | 0.000 |
| O3 | 1.126 | 1.372 | 0.000 |
| O4 | -1.126 | -1.372 | 0.000 |
| O5 | -1.126 | 1.325 | 0.000 |
| O6 | 1.126 | -1.325 | 0.000 |
| H7 | 1.805 | 0.679 | 0.000 |
| H8 | -1.805 | -0.679 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5408 | 1.3242 | 2.3945 | 1.2088 | 2.4030 | 1.8606 | 2.2728 | C2 | 1.5408 | 2.3945 | 1.3242 | 2.4030 | 1.2088 | 2.2728 | 1.8606 | O3 | 1.3242 | 2.3945 | 3.5497 | 2.2520 | 2.6976 | 0.9712 | 3.5773 | O4 | 2.3945 | 1.3242 | 3.5497 | 2.6976 | 2.2520 | 3.5773 | 0.9712 | O5 | 1.2088 | 2.4030 | 2.2520 | 2.6976 | 3.4781 | 3.0018 | 2.1161 | O6 | 2.4030 | 1.2088 | 2.6976 | 2.2520 | 3.4781 | 2.1161 | 3.0018 | H7 | 1.8606 | 2.2728 | 0.9712 | 3.5773 | 3.0018 | 2.1161 | 3.8576 | H8 | 2.2728 | 1.8606 | 3.5773 | 0.9712 | 2.1161 | 3.0018 | 3.8576 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.180 | C1 | C2 | O6 | 121.369 | |
| C1 | O3 | H7 | 107.304 | C2 | C1 | O3 | 113.180 | |
| C2 | C1 | O5 | 121.369 | C2 | O4 | H8 | 107.304 | |
| O3 | C1 | O5 | 125.451 | O4 | C2 | O6 | 125.451 |