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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 | -337.861532 |
| Energy at 298.15K | |
| HF Energy | -336.845217 |
| Nuclear repulsion energy | 233.166170 |
| 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 | 3772 | 3576 | 0.00 | |||
| 2 | Ag | 3622 | 3433 | 0.00 | |||
| 3 | Ag | 1800 | 1707 | 0.00 | |||
| 4 | Ag | 1605 | 1522 | 0.00 | |||
| 5 | Ag | 1433 | 1359 | 0.00 | |||
| 6 | Ag | 1102 | 1045 | 0.00 | |||
| 7 | Ag | 777 | 736 | 0.00 | |||
| 8 | Ag | 537 | 509 | 0.00 | |||
| 9 | Ag | 404 | 383 | 0.00 | |||
| 10 | Au | 647 | 613 | 0.53 | |||
| 11 | Au | 403 | 382 | 7.54 | |||
| 12 | Au | 152 | 144 | 254.87 | |||
| 13 | Au | 199i | 188i | 237.74 | |||
| 14 | Bg | 775 | 735 | 0.00 | |||
| 15 | Bg | 616 | 584 | 0.00 | |||
| 16 | Bg | 196i | 186i | 0.00 | |||
| 17 | Bu | 3773 | 3576 | 190.96 | |||
| 18 | Bu | 3623 | 3434 | 160.81 | |||
| 19 | Bu | 1777 | 1684 | 637.24 | |||
| 20 | Bu | 1608 | 1524 | 256.14 | |||
| 21 | Bu | 1322 | 1253 | 153.43 | |||
| 22 | Bu | 1090 | 1034 | 5.87 | |||
| 23 | Bu | 581 | 551 | 23.10 | |||
| 24 | Bu | 278 | 264 | 35.50 |
| A | B | C |
|---|---|---|
| 0.18820 | 0.12392 | 0.07472 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.059 | 0.768 | 0.000 |
| C2 | 0.059 | -0.768 | 0.000 |
| O3 | -1.147 | 1.334 | 0.000 |
| O4 | 1.147 | -1.334 | 0.000 |
| N5 | 1.147 | 1.365 | 0.000 |
| N6 | -1.147 | -1.365 | 0.000 |
| H7 | 1.205 | 2.369 | 0.000 |
| H8 | 1.974 | 0.792 | 0.000 |
| H9 | -1.205 | -2.369 | 0.000 |
| H10 | -1.974 | -0.792 | 0.000 |
| C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5413 | 1.2256 | 2.4236 | 1.3454 | 2.3947 | 2.0395 | 2.0338 | 3.3399 | 2.4703 | C2 | 1.5413 | 2.4236 | 1.2256 | 2.3947 | 1.3454 | 3.3399 | 2.4703 | 2.0395 | 2.0338 | O3 | 1.2256 | 2.4236 | 3.5180 | 2.2932 | 2.6993 | 2.5691 | 3.1677 | 3.7034 | 2.2814 | O4 | 2.4236 | 1.2256 | 3.5180 | 2.6993 | 2.2932 | 3.7034 | 2.2814 | 2.5691 | 3.1677 | N5 | 1.3454 | 2.3947 | 2.2932 | 2.6993 | 3.5656 | 1.0054 | 1.0071 | 4.4128 | 3.7938 | N6 | 2.3947 | 1.3454 | 2.6993 | 2.2932 | 3.5656 | 4.4128 | 3.7938 | 1.0054 | 1.0071 | H7 | 2.0395 | 3.3399 | 2.5691 | 3.7034 | 1.0054 | 4.4128 | 1.7548 | 5.3154 | 4.4831 | H8 | 2.0338 | 2.4703 | 3.1677 | 2.2814 | 1.0071 | 3.7938 | 1.7548 | 4.4831 | 4.2546 | H9 | 3.3399 | 2.0395 | 3.7034 | 2.5691 | 4.4128 | 1.0054 | 5.3154 | 4.4831 | 1.7548 | H10 | 2.4703 | 2.0338 | 2.2814 | 3.1677 | 3.7938 | 1.0071 | 4.4831 | 4.2546 | 1.7548 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 121.894 | C1 | C2 | N6 | 111.930 | |
| C1 | N5 | H7 | 119.666 | C1 | N5 | H8 | 118.957 | |
| C2 | C1 | O3 | 121.894 | C2 | C1 | N5 | 111.930 | |
| C2 | N6 | H9 | 119.666 | C2 | N6 | H10 | 118.957 | |
| O3 | C1 | N5 | 126.176 | O4 | C2 | N6 | 126.176 | |
| H7 | N5 | H8 | 121.377 | H9 | N6 | H10 | 121.377 |