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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 | -335.492035 |
| Energy at 298.15K | -335.498865 |
| Nuclear repulsion energy | 230.652867 |
| 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 | 3697 | 3504 | 0.00 | |||
| 2 | Ag | 3548 | 3364 | 0.00 | |||
| 3 | Ag | 1766 | 1674 | 0.00 | |||
| 4 | Ag | 1641 | 1556 | 0.00 | |||
| 5 | Ag | 1400 | 1327 | 0.00 | |||
| 6 | Ag | 1118 | 1060 | 0.00 | |||
| 7 | Ag | 743 | 705 | 0.00 | |||
| 8 | Ag | 551 | 522 | 0.00 | |||
| 9 | Ag | 417 | 396 | 0.00 | |||
| 10 | Au | 692 | 656 | 91.97 | |||
| 11 | Au | 639 | 606 | 571.49 | |||
| 12 | Au | 429 | 407 | 88.72 | |||
| 13 | Au | 142 | 135 | 8.34 | |||
| 14 | Bg | 844 | 800 | 0.00 | |||
| 15 | Bg | 698 | 661 | 0.00 | |||
| 16 | Bg | 564 | 535 | 0.00 | |||
| 17 | Bu | 3697 | 3505 | 142.55 | |||
| 18 | Bu | 3549 | 3364 | 147.79 | |||
| 19 | Bu | 1722 | 1632 | 249.33 | |||
| 20 | Bu | 1681 | 1594 | 357.55 | |||
| 21 | Bu | 1331 | 1261 | 177.45 | |||
| 22 | Bu | 1110 | 1052 | 3.87 | |||
| 23 | Bu | 588 | 557 | 14.85 | |||
| 24 | Bu | 289 | 274 | 41.04 |
| A | B | C |
|---|---|---|
| 0.17963 | 0.12441 | 0.07350 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.059 | 0.771 | 0.000 |
| C2 | 0.059 | -0.771 | 0.000 |
| O3 | -1.173 | 1.353 | 0.000 |
| O4 | 1.173 | -1.353 | 0.000 |
| N5 | 1.173 | 1.343 | 0.000 |
| N6 | -1.173 | -1.343 | 0.000 |
| H7 | 1.284 | 2.348 | 0.000 |
| H8 | 1.975 | 0.720 | 0.000 |
| H9 | -1.284 | -2.348 | 0.000 |
| H10 | -1.975 | -0.720 | 0.000 |
| C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5474 | 1.2572 | 2.4558 | 1.3582 | 2.3900 | 2.0707 | 2.0343 | 3.3511 | 2.4283 | C2 | 1.5474 | 2.4558 | 1.2572 | 2.3900 | 1.3582 | 3.3511 | 2.4283 | 2.0707 | 2.0343 | O3 | 1.2572 | 2.4558 | 3.5817 | 2.3469 | 2.6955 | 2.6513 | 3.2112 | 3.7021 | 2.2226 | O4 | 2.4558 | 1.2572 | 3.5817 | 2.6955 | 2.3469 | 3.7021 | 2.2226 | 2.6513 | 3.2112 | N5 | 1.3582 | 2.3900 | 2.3469 | 2.6955 | 3.5664 | 1.0110 | 1.0147 | 4.4338 | 3.7640 | N6 | 2.3900 | 1.3582 | 2.6955 | 2.3469 | 3.5664 | 4.4338 | 3.7640 | 1.0110 | 1.0147 | H7 | 2.0707 | 3.3511 | 2.6513 | 3.7021 | 1.0110 | 4.4338 | 1.7679 | 5.3518 | 4.4758 | H8 | 2.0343 | 2.4283 | 3.2112 | 2.2226 | 1.0147 | 3.7640 | 1.7679 | 4.4758 | 4.2042 | H9 | 3.3511 | 2.0707 | 3.7021 | 2.6513 | 4.4338 | 1.0110 | 5.3518 | 4.4758 | 1.7679 | H10 | 2.4283 | 2.0343 | 2.2226 | 3.2112 | 3.7640 | 1.0147 | 4.4758 | 4.2042 | 1.7679 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 121.899 | C1 | C2 | N6 | 110.516 | |
| C1 | N5 | H7 | 121.155 | C1 | N5 | H8 | 117.293 | |
| C2 | C1 | O3 | 121.899 | C2 | C1 | N5 | 110.516 | |
| C2 | N6 | H9 | 121.155 | C2 | N6 | H10 | 117.293 | |
| O3 | C1 | N5 | 127.585 | O4 | C2 | N6 | 127.585 | |
| H7 | N5 | H8 | 121.552 | H9 | N6 | H10 | 121.552 |
Electronic state