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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 | -377.509105 |
| Energy at 298.15K | -377.513245 |
| HF Energy | -376.460565 |
| Nuclear repulsion energy | 233.805205 |
| 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 | 3746 | 3586 | 0.00 | |||
| 2 | Ag | 1889 | 1809 | 0.00 | |||
| 3 | Ag | 1501 | 1437 | 0.00 | |||
| 4 | Ag | 1261 | 1207 | 0.00 | |||
| 5 | Ag | 844 | 808 | 0.00 | |||
| 6 | Ag | 573 | 548 | 0.00 | |||
| 7 | Ag | 425 | 407 | 0.00 | |||
| 8 | Au | 689 | 660 | 246.42 | |||
| 9 | Au | 471 | 451 | 72.93 | |||
| 10 | Au | 123 | 117 | 5.39 | |||
| 11 | Bg | 831 | 796 | 0.00 | |||
| 12 | Bg | 675 | 646 | 0.00 | |||
| 13 | Bu | 3747 | 3588 | 193.06 | |||
| 14 | Bu | 1890 | 1810 | 426.08 | |||
| 15 | Bu | 1386 | 1327 | 859.53 | |||
| 16 | Bu | 1225 | 1173 | 29.76 | |||
| 17 | Bu | 684 | 655 | 25.91 | |||
| 18 | Bu | 282 | 270 | 49.27 |
| A | B | C |
|---|---|---|
| 0.19360 | 0.12711 | 0.07673 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.054 | 0.772 | 0.000 |
| C2 | 0.054 | -0.772 | 0.000 |
| O3 | 1.123 | 1.382 | 0.000 |
| O4 | -1.123 | -1.382 | 0.000 |
| O5 | -1.123 | 1.322 | 0.000 |
| O6 | 1.123 | -1.322 | 0.000 |
| H7 | 1.811 | 0.701 | 0.000 |
| H8 | -1.811 | -0.701 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5482 | 1.3252 | 2.4049 | 1.2027 | 2.4025 | 1.8664 | 2.2934 | C2 | 1.5482 | 2.4049 | 1.3252 | 2.4025 | 1.2027 | 2.2934 | 1.8664 | O3 | 1.3252 | 2.4049 | 3.5612 | 2.2469 | 2.7042 | 0.9683 | 3.5983 | O4 | 2.4049 | 1.3252 | 3.5612 | 2.7042 | 2.2469 | 3.5983 | 0.9683 | O5 | 1.2027 | 2.4025 | 2.2469 | 2.7042 | 3.4698 | 2.9996 | 2.1370 | O6 | 2.4025 | 1.2027 | 2.7042 | 2.2469 | 3.4698 | 2.1370 | 2.9996 | H7 | 1.8664 | 2.2934 | 0.9683 | 3.5983 | 2.9996 | 2.1370 | 3.8844 | H8 | 2.2934 | 1.8664 | 3.5983 | 0.9683 | 2.1370 | 2.9996 | 3.8844 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.417 | C1 | C2 | O6 | 121.193 | |
| C1 | O3 | H7 | 107.920 | C2 | C1 | O3 | 113.417 | |
| C2 | C1 | O5 | 121.193 | C2 | O4 | H8 | 107.920 | |
| O3 | C1 | O5 | 125.390 | O4 | C2 | O6 | 125.390 |