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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 | -337.656138 |
| Energy at 298.15K | -337.662358 |
| HF Energy | -336.722512 |
| Nuclear repulsion energy | 233.536864 |
| 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 | 3791 | 3558 | 0.00 | |||
| 2 | Ag | 3658 | 3433 | 0.00 | |||
| 3 | Ag | 1900 | 1783 | 0.00 | |||
| 4 | Ag | 1664 | 1562 | 0.00 | |||
| 5 | Ag | 1491 | 1399 | 0.00 | |||
| 6 | Ag | 1145 | 1075 | 0.00 | |||
| 7 | Ag | 803 | 753 | 0.00 | |||
| 8 | Ag | 552 | 518 | 0.00 | |||
| 9 | Ag | 417 | 391 | 0.00 | |||
| 10 | Au | 683 | 642 | 2.51 | |||
| 11 | Au | 471 | 442 | 160.52 | |||
| 12 | Au | 316 | 297 | 481.96 | |||
| 13 | Au | 71 | 67 | 0.16 | |||
| 14 | Bg | 811 | 761 | 0.00 | |||
| 15 | Bg | 663 | 622 | 0.00 | |||
| 16 | Bg | 296 | 278 | 0.00 | |||
| 17 | Bu | 3792 | 3559 | 179.81 | |||
| 18 | Bu | 3658 | 3434 | 175.67 | |||
| 19 | Bu | 1871 | 1757 | 679.12 | |||
| 20 | Bu | 1646 | 1545 | 357.92 | |||
| 21 | Bu | 1368 | 1284 | 152.91 | |||
| 22 | Bu | 1134 | 1064 | 9.77 | |||
| 23 | Bu | 586 | 550 | 29.50 | |||
| 24 | Bu | 293 | 275 | 38.26 |
| A | B | C |
|---|---|---|
| 0.18853 | 0.12463 | 0.07503 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.058 | 0.767 | 0.000 |
| C2 | 0.058 | -0.767 | 0.000 |
| O3 | -1.146 | 1.324 | 0.000 |
| O4 | 1.146 | -1.324 | 0.000 |
| N5 | 1.146 | 1.366 | 0.000 |
| N6 | -1.146 | -1.366 | 0.000 |
| H7 | 1.206 | 2.372 | 0.000 |
| H8 | 1.977 | 0.793 | 0.000 |
| H9 | -1.206 | -2.372 | 0.000 |
| H10 | -1.977 | -0.793 | 0.000 |
| C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5377 | 1.2223 | 2.4124 | 1.3444 | 2.3939 | 2.0426 | 2.0345 | 3.3417 | 2.4726 | C2 | 1.5377 | 2.4124 | 1.2223 | 2.3939 | 1.3444 | 3.3417 | 2.4726 | 2.0426 | 2.0345 | O3 | 1.2223 | 2.4124 | 3.5019 | 2.2918 | 2.6899 | 2.5741 | 3.1671 | 3.6963 | 2.2742 | O4 | 2.4124 | 1.2223 | 3.5019 | 2.6899 | 2.2918 | 3.6963 | 2.2742 | 2.5741 | 3.1671 | N5 | 1.3444 | 2.3939 | 2.2918 | 2.6899 | 3.5654 | 1.0077 | 1.0092 | 4.4156 | 3.7959 | N6 | 2.3939 | 1.3444 | 2.6899 | 2.2918 | 3.5654 | 4.4156 | 3.7959 | 1.0077 | 1.0092 | H7 | 2.0426 | 3.3417 | 2.5741 | 3.6963 | 1.0077 | 4.4156 | 1.7570 | 5.3211 | 4.4879 | H8 | 2.0345 | 2.4726 | 3.1671 | 2.2742 | 1.0092 | 3.7959 | 1.7570 | 4.4879 | 4.2593 | H9 | 3.3417 | 2.0426 | 3.6963 | 2.5741 | 4.4156 | 1.0077 | 5.3211 | 4.4879 | 1.7570 | H10 | 2.4726 | 2.0345 | 2.2742 | 3.1671 | 3.7959 | 1.0092 | 4.4879 | 4.2593 | 1.7570 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 121.442 | C1 | C2 | N6 | 112.152 | |
| C1 | N5 | H7 | 119.873 | C1 | N5 | H8 | 118.949 | |
| C2 | C1 | O3 | 121.442 | C2 | C1 | N5 | 112.152 | |
| C2 | N6 | H9 | 119.873 | C2 | N6 | H10 | 118.949 | |
| O3 | C1 | N5 | 126.406 | O4 | C2 | N6 | 126.406 | |
| H7 | N5 | H8 | 121.178 | H9 | N6 | H10 | 121.178 |