| |
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 | -377.670432 |
| Energy at 298.15K | -377.674477 |
| HF Energy | -376.507420 |
| Nuclear repulsion energy | 234.229500 |
| 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 | 3761 | 3563 | 0.00 | |||
| 2 | Ag | 1892 | 1793 | 0.00 | |||
| 3 | Ag | 1477 | 1400 | 0.00 | |||
| 4 | Ag | 1251 | 1186 | 0.00 | |||
| 5 | Ag | 842 | 798 | 0.00 | |||
| 6 | Ag | 573 | 543 | 0.00 | |||
| 7 | Ag | 414 | 392 | 0.00 | |||
| 8 | Au | 655 | 620 | 214.43 | |||
| 9 | Au | 455 | 431 | 74.95 | |||
| 10 | Au | 109 | 103 | 4.88 | |||
| 11 | Bg | 817 | 774 | 0.00 | |||
| 12 | Bg | 640 | 606 | 0.00 | |||
| 13 | Bu | 3764 | 3567 | 255.36 | |||
| 14 | Bu | 1898 | 1799 | 480.71 | |||
| 15 | Bu | 1363 | 1291 | 780.04 | |||
| 16 | Bu | 1222 | 1158 | 27.45 | |||
| 17 | Bu | 687 | 651 | 24.96 | |||
| 18 | Bu | 264 | 251 | 51.04 |
| A | B | C |
|---|---|---|
| 0.19476 | 0.12733 | 0.07699 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.770 | 0.000 |
| C2 | 0.053 | -0.770 | 0.000 |
| O3 | 1.120 | 1.384 | 0.000 |
| O4 | -1.120 | -1.384 | 0.000 |
| O5 | -1.120 | 1.318 | 0.000 |
| O6 | 1.120 | -1.318 | 0.000 |
| H7 | 1.803 | 0.695 | 0.000 |
| H8 | -1.803 | -0.695 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5438 | 1.3243 | 2.4043 | 1.1994 | 2.3947 | 1.8579 | 2.2829 | C2 | 1.5438 | 2.4043 | 1.3243 | 2.3947 | 1.1994 | 2.2829 | 1.8579 | O3 | 1.3243 | 2.4043 | 3.5616 | 2.2413 | 2.7020 | 0.9704 | 3.5878 | O4 | 2.4043 | 1.3243 | 3.5616 | 2.7020 | 2.2413 | 3.5878 | 0.9704 | O5 | 1.1994 | 2.3947 | 2.2413 | 2.7020 | 3.4588 | 2.9890 | 2.1258 | O6 | 2.3947 | 1.1994 | 2.7020 | 2.2413 | 3.4588 | 2.1258 | 2.9890 | H7 | 1.8579 | 2.2829 | 0.9704 | 3.5878 | 2.9890 | 2.1258 | 3.8657 | H8 | 2.2829 | 1.8579 | 3.5878 | 0.9704 | 2.1258 | 2.9890 | 3.8657 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.700 | C1 | C2 | O6 | 121.100 | |
| C1 | O3 | H7 | 107.122 | C2 | C1 | O3 | 113.700 | |
| C2 | C1 | O5 | 121.100 | C2 | O4 | H8 | 107.122 | |
| O3 | C1 | O5 | 125.200 | O4 | C2 | O6 | 125.200 |