| |
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 | -335.498881 |
| HF Energy | -334.838749 |
| Nuclear repulsion energy | 230.653379 |
| 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 | 3696 | 3529 | 0.00 | |||
| 2 | Ag | 3549 | 3388 | 0.00 | |||
| 3 | Ag | 1767 | 1687 | 0.00 | |||
| 4 | Ag | 1641 | 1567 | 0.00 | |||
| 5 | Ag | 1400 | 1336 | 0.00 | |||
| 6 | Ag | 1118 | 1067 | 0.00 | |||
| 7 | Ag | 743 | 710 | 0.00 | |||
| 8 | Ag | 551 | 526 | 0.00 | |||
| 9 | Ag | 417 | 398 | 0.00 | |||
| 10 | Au | 692 | 660 | 90.09 | |||
| 11 | Au | 640 | 611 | 574.58 | |||
| 12 | Au | 430 | 410 | 87.44 | |||
| 13 | Au | 142 | 136 | 8.33 | |||
| 14 | Bg | 844 | 806 | 0.00 | |||
| 15 | Bg | 697 | 666 | 0.00 | |||
| 16 | Bg | 565 | 540 | 0.00 | |||
| 17 | Bu | 3696 | 3529 | 142.72 | |||
| 18 | Bu | 3549 | 3388 | 147.49 | |||
| 19 | Bu | 1722 | 1644 | 249.80 | |||
| 20 | Bu | 1681 | 1605 | 357.09 | |||
| 21 | Bu | 1331 | 1271 | 177.53 | |||
| 22 | Bu | 1110 | 1060 | 3.88 | |||
| 23 | Bu | 588 | 561 | 14.83 | |||
| 24 | Bu | 289 | 276 | 41.06 |
| A | B | C |
|---|---|---|
| 0.17963 | 0.12440 | 0.07350 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.774 | 0.000 |
| C2 | 0.000 | -0.774 | 0.000 |
| O3 | 1.067 | 1.438 | 0.000 |
| O4 | -1.067 | -1.438 | 0.000 |
| N5 | -1.272 | 1.250 | 0.000 |
| N6 | 1.272 | -1.250 | 0.000 |
| H7 | -1.459 | 2.243 | 0.000 |
| H8 | -2.024 | 0.568 | 0.000 |
| H9 | 1.459 | -2.243 | 0.000 |
| H10 | 2.024 | -0.568 | 0.000 |
| C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5475 | 1.2571 | 2.4559 | 1.3582 | 2.3899 | 2.0709 | 2.0342 | 3.3512 | 2.4281 | C2 | 1.5475 | 2.4559 | 1.2571 | 2.3899 | 1.3582 | 3.3512 | 2.4281 | 2.0709 | 2.0342 | O3 | 1.2571 | 2.4559 | 3.5818 | 2.3469 | 2.6956 | 2.6515 | 3.2111 | 3.7022 | 2.2226 | O4 | 2.4559 | 1.2571 | 3.5818 | 2.6956 | 2.3469 | 3.7022 | 2.2226 | 2.6515 | 3.2111 | N5 | 1.3582 | 2.3899 | 2.3469 | 2.6956 | 3.5662 | 1.0111 | 1.0146 | 4.4338 | 3.7638 | N6 | 2.3899 | 1.3582 | 2.6956 | 2.3469 | 3.5662 | 4.4338 | 3.7638 | 1.0111 | 1.0146 | H7 | 2.0709 | 3.3512 | 2.6515 | 3.7022 | 1.0111 | 4.4338 | 1.7678 | 5.3520 | 4.4759 | H8 | 2.0342 | 2.4281 | 3.2111 | 2.2226 | 1.0146 | 3.7638 | 1.7678 | 4.4759 | 4.2040 | H9 | 3.3512 | 2.0709 | 3.7022 | 2.6515 | 4.4338 | 1.0111 | 5.3520 | 4.4759 | 1.7678 | H10 | 2.4281 | 2.0342 | 2.2226 | 3.2111 | 3.7638 | 1.0146 | 4.4759 | 4.2040 | 1.7678 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 121.910 | C1 | C2 | N6 | 110.506 | |
| C1 | N5 | H7 | 121.170 | C1 | N5 | H8 | 117.297 | |
| C2 | C1 | O3 | 121.910 | C2 | C1 | N5 | 110.506 | |
| C2 | N6 | H9 | 121.170 | C2 | N6 | H10 | 117.297 | |
| O3 | C1 | N5 | 127.583 | O4 | C2 | N6 | 127.583 | |
| H7 | N5 | H8 | 121.533 | H9 | N6 | H10 | 121.533 |
Electronic state