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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 | -378.969537 |
| Energy at 298.15K | -378.975490 |
| HF Energy | -377.700663 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 236.408137 |
| 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 | 3141 | 2982 | 0.00 | |||
| 2 | Ag | 3115 | 2957 | 0.00 | |||
| 3 | Ag | 1721 | 1634 | 0.00 | |||
| 4 | Ag | 1496 | 1420 | 0.00 | |||
| 5 | Ag | 1422 | 1350 | 0.00 | |||
| 6 | Ag | 1270 | 1206 | 0.00 | |||
| 7 | Ag | 690 | 655 | 0.00 | |||
| 8 | Ag | 214 | 203 | 0.00 | |||
| 9 | Ag | 172 | 163 | 0.00 | |||
| 10 | Au | 1125 | 1069 | 69.51 | |||
| 11 | Au | 1006 | 955 | 127.58 | |||
| 12 | Au | 184 | 175 | 9.02 | |||
| 13 | Au | 69 | 65 | 1.87 | |||
| 14 | Bg | 1098 | 1042 | 0.00 | |||
| 15 | Bg | 989 | 939 | 0.00 | |||
| 16 | Bg | 270 | 257 | 0.00 | |||
| 17 | Bu | 3245 | 3081 | 2180.24 | |||
| 18 | Bu | 3129 | 2971 | 482.20 | |||
| 19 | Bu | 1793 | 1702 | 704.20 | |||
| 20 | Bu | 1466 | 1392 | 1.57 | |||
| 21 | Bu | 1417 | 1346 | 35.67 | |||
| 22 | Bu | 1274 | 1210 | 327.17 | |||
| 23 | Bu | 723 | 687 | 40.28 | |||
| 24 | Bu | 288 | 273 | 70.90 |
| A | B | C |
|---|---|---|
| 0.20120 | 0.07761 | 0.05601 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.575 | -1.120 | 0.000 |
| C2 | -1.575 | 1.120 | 0.000 |
| O3 | 1.575 | 0.093 | 0.000 |
| O4 | -1.575 | -0.093 | 0.000 |
| O5 | 0.515 | -1.900 | 0.000 |
| O6 | -0.515 | 1.900 | 0.000 |
| H7 | 2.495 | -1.711 | 0.000 |
| H8 | -2.495 | 1.711 | 0.000 |
| H9 | 0.292 | 1.340 | 0.000 |
| H10 | -0.292 | -1.340 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.8653 | 1.2131 | 3.3134 | 1.3162 | 3.6722 | 1.0935 | 4.9578 | 2.7740 | 1.8803 | C2 | 3.8653 | 3.3134 | 1.2131 | 3.6722 | 1.3162 | 4.9578 | 1.0935 | 1.8803 | 2.7740 | O3 | 1.2131 | 3.3134 | 3.1560 | 2.2575 | 2.7624 | 2.0253 | 4.3799 | 1.7887 | 2.3540 | O4 | 3.3134 | 1.2131 | 3.1560 | 2.7624 | 2.2575 | 4.3799 | 2.0253 | 2.3540 | 1.7887 | O5 | 1.3162 | 3.6722 | 2.2575 | 2.7624 | 3.9363 | 1.9891 | 4.7006 | 3.2470 | 0.9822 | O6 | 3.6722 | 1.3162 | 2.7624 | 2.2575 | 3.9363 | 4.7006 | 1.9891 | 0.9822 | 3.2470 | H7 | 1.0935 | 4.9578 | 2.0253 | 4.3799 | 1.9891 | 4.7006 | 6.0507 | 3.7629 | 2.8118 | H8 | 4.9578 | 1.0935 | 4.3799 | 2.0253 | 4.7006 | 1.9891 | 6.0507 | 2.8118 | 3.7629 | H9 | 2.7740 | 1.8803 | 1.7887 | 2.3540 | 3.2470 | 0.9822 | 3.7629 | 2.8118 | 2.7426 | H10 | 1.8803 | 2.7740 | 2.3540 | 1.7887 | 0.9822 | 3.2470 | 2.8118 | 3.7629 | 2.7426 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 134.168 | C1 | O5 | H10 | 108.920 | |
| C2 | O4 | H10 | 134.168 | C2 | O6 | H9 | 108.920 | |
| O3 | C1 | O5 | 126.336 | O3 | C1 | H7 | 122.733 | |
| O3 | H9 | O6 | 170.576 | O4 | C2 | O6 | 126.336 | |
| O4 | C2 | H8 | 122.733 | O4 | H10 | O5 | 170.576 | |
| O5 | C1 | H7 | 110.931 | O6 | C2 | H8 | 110.931 |