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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 | -376.115744 |
| Energy at 298.15K | -376.121939 |
| HF Energy | -375.434497 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 232.687169 |
| 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 | 3171 | 3017 | 0.00 | |||
| 2 | Ag | 2830 | 2692 | 0.00 | |||
| 3 | Ag | 1650 | 1570 | 0.00 | |||
| 4 | Ag | 1521 | 1447 | 0.00 | |||
| 5 | Ag | 1463 | 1391 | 0.00 | |||
| 6 | Ag | 1224 | 1164 | 0.00 | |||
| 7 | Ag | 682 | 649 | 0.00 | |||
| 8 | Ag | 251 | 239 | 0.00 | |||
| 9 | Ag | 186 | 177 | 0.00 | |||
| 10 | Au | 1185 | 1127 | 249.31 | |||
| 11 | Au | 1034 | 984 | 148.34 | |||
| 12 | Au | 207 | 197 | 9.28 | |||
| 13 | Au | 91 | 86 | 0.40 | |||
| 14 | Bg | 1133 | 1078 | 0.00 | |||
| 15 | Bg | 1048 | 997 | 0.00 | |||
| 16 | Bg | 306 | 291 | 0.00 | |||
| 17 | Bu | 3173 | 3019 | 4.12 | |||
| 18 | Bu | 2991 | 2845 | 2525.13 | |||
| 19 | Bu | 1693 | 1611 | 444.84 | |||
| 20 | Bu | 1504 | 1431 | 20.98 | |||
| 21 | Bu | 1468 | 1397 | 117.43 | |||
| 22 | Bu | 1219 | 1160 | 300.32 | |||
| 23 | Bu | 718 | 683 | 25.04 | |||
| 24 | Bu | 342 | 326 | 71.81 |
| A | B | C |
|---|---|---|
| 0.19050 | 0.07754 | 0.05511 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.605 | -1.088 | 0.000 |
| C2 | -1.605 | 1.088 | 0.000 |
| O3 | 1.605 | 0.151 | 0.000 |
| O4 | -1.605 | -0.151 | 0.000 |
| O5 | 0.529 | -1.897 | 0.000 |
| O6 | -0.529 | 1.897 | 0.000 |
| H7 | 2.524 | -1.679 | 0.000 |
| H8 | -2.524 | 1.679 | 0.000 |
| H9 | 0.341 | 1.400 | 0.000 |
| H10 | -0.341 | -1.400 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.8780 | 1.2393 | 3.3436 | 1.3457 | 3.6692 | 1.0928 | 4.9705 | 2.7908 | 1.9701 | C2 | 3.8780 | 3.3436 | 1.2393 | 3.6692 | 1.3457 | 4.9705 | 1.0928 | 1.9701 | 2.7908 | O3 | 1.2393 | 3.3436 | 3.2237 | 2.3131 | 2.7569 | 2.0481 | 4.4025 | 1.7770 | 2.4878 | O4 | 3.3436 | 1.2393 | 3.2237 | 2.7569 | 2.3131 | 4.4025 | 2.0481 | 2.4878 | 1.7770 | O5 | 1.3457 | 3.6692 | 2.3131 | 2.7569 | 3.9382 | 2.0068 | 4.7019 | 3.3018 | 1.0015 | O6 | 3.6692 | 1.3457 | 2.7569 | 2.3131 | 3.9382 | 4.7019 | 2.0068 | 1.0015 | 3.3018 | H7 | 1.0928 | 4.9705 | 2.0481 | 4.4025 | 2.0068 | 4.7019 | 6.0631 | 3.7746 | 2.8781 | H8 | 4.9705 | 1.0928 | 4.4025 | 2.0481 | 4.7019 | 2.0068 | 6.0631 | 2.8781 | 3.7746 | H9 | 2.7908 | 1.9701 | 1.7770 | 2.4878 | 3.3018 | 1.0015 | 3.7746 | 2.8781 | 2.8811 | H10 | 1.9701 | 2.7908 | 2.4878 | 1.7770 | 1.0015 | 3.3018 | 2.8781 | 3.7746 | 2.8811 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 134.646 | C1 | O5 | H10 | 113.327 | |
| C2 | O4 | H10 | 134.646 | C2 | O6 | H9 | 113.327 | |
| O3 | C1 | O5 | 126.926 | O3 | C1 | H7 | 122.734 | |
| O3 | H9 | O6 | 165.102 | O4 | C2 | O6 | 126.926 | |
| O4 | C2 | H8 | 122.734 | O4 | H10 | O5 | 165.102 | |
| O5 | C1 | H7 | 110.340 | O6 | C2 | H8 | 110.340 |