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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -337.831136 |
| Energy at 298.15K | -337.837394 |
| HF Energy | -336.817526 |
| Nuclear repulsion energy | 233.066924 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3775 | 3587 | 0.09 | |||
| 2 | A | 3629 | 3448 | 1.31 | |||
| 3 | A | 1825 | 1735 | 1.15 | |||
| 4 | A | 1607 | 1527 | 1.76 | |||
| 5 | A | 1436 | 1364 | 1.50 | |||
| 6 | A | 1109 | 1054 | 0.13 | |||
| 7 | A | 783 | 744 | 0.12 | |||
| 8 | A | 668 | 635 | 1.46 | |||
| 9 | A | 540 | 513 | 1.15 | |||
| 10 | A | 458 | 436 | 135.70 | |||
| 11 | A | 404 | 383 | 3.37 | |||
| 12 | A | 330 | 313 | 331.99 | |||
| 13 | A | 87 | 83 | 1.04 | |||
| 14 | B | 3776 | 3588 | 171.17 | |||
| 15 | B | 3629 | 3448 | 144.28 | |||
| 16 | B | 1801 | 1711 | 553.90 | |||
| 17 | B | 1606 | 1526 | 269.96 | |||
| 18 | B | 1324 | 1258 | 136.80 | |||
| 19 | B | 1099 | 1044 | 3.46 | |||
| 20 | B | 821 | 780 | 0.31 | |||
| 21 | B | 646 | 614 | 10.67 | |||
| 22 | B | 572 | 544 | 20.17 | |||
| 23 | B | 327 | 311 | 44.06 | |||
| 24 | B | 279 | 265 | 34.53 |
| A | B | C |
|---|---|---|
| 0.18740 | 0.12398 | 0.07481 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.062 | 0.769 | -0.006 |
| C2 | -0.062 | -0.769 | -0.006 |
| O3 | 1.147 | 1.332 | -0.060 |
| O4 | -1.147 | -1.332 | -0.060 |
| N5 | -1.147 | 1.364 | 0.079 |
| N6 | 1.147 | -1.364 | 0.079 |
| H7 | -1.213 | 2.362 | -0.034 |
| H8 | -1.964 | 0.778 | -0.004 |
| H9 | 1.213 | -2.362 | -0.034 |
| H10 | 1.964 | -0.778 | -0.004 |
| C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5430 | 1.2241 | 2.4248 | 1.3504 | 2.3949 | 2.0406 | 2.0254 | 3.3362 | 2.4514 | C2 | 1.5430 | 2.4248 | 1.2241 | 2.3949 | 1.3504 | 3.3362 | 2.4514 | 2.0406 | 2.0254 | O3 | 1.2241 | 2.4248 | 3.5162 | 2.2993 | 2.6996 | 2.5756 | 3.1604 | 3.6948 | 2.2630 | O4 | 2.4248 | 1.2241 | 3.5162 | 2.6996 | 2.2993 | 3.6948 | 2.2630 | 2.5756 | 3.1604 | N5 | 1.3504 | 2.3949 | 2.2993 | 2.6996 | 3.5648 | 1.0066 | 1.0081 | 4.4123 | 3.7779 | N6 | 2.3949 | 1.3504 | 2.6996 | 2.2993 | 3.5648 | 4.4123 | 3.7779 | 1.0066 | 1.0081 | H7 | 2.0406 | 3.3362 | 2.5756 | 3.6948 | 1.0066 | 4.4123 | 1.7531 | 5.3108 | 4.4668 | H8 | 2.0254 | 2.4514 | 3.1604 | 2.2630 | 1.0081 | 3.7779 | 1.7531 | 4.4668 | 4.2240 | H9 | 3.3362 | 2.0406 | 3.6948 | 2.5756 | 4.4123 | 1.0066 | 5.3108 | 4.4668 | 1.7531 | H10 | 2.4514 | 2.0254 | 2.2630 | 3.1604 | 3.7779 | 1.0081 | 4.4668 | 4.2240 | 1.7531 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 121.978 | C1 | C2 | N6 | 111.553 | |
| C1 | N5 | H7 | 119.226 | C1 | N5 | H8 | 117.621 | |
| C2 | C1 | O3 | 121.978 | C2 | C1 | N5 | 111.553 | |
| C2 | N6 | H9 | 119.226 | C2 | N6 | H10 | 117.621 | |
| O3 | C1 | N5 | 126.462 | O4 | C2 | N6 | 126.462 | |
| H7 | N5 | H8 | 120.944 | H9 | N6 | H10 | 120.944 |