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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 | -377.481244 |
| Energy at 298.15K | -377.485322 |
| HF Energy | -376.432618 |
| Nuclear repulsion energy | 232.140406 |
| 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 | 3634 | 3485 | 0.00 | |||
| 2 | Ag | 1780 | 1707 | 0.00 | |||
| 3 | Ag | 1452 | 1392 | 0.00 | |||
| 4 | Ag | 1226 | 1176 | 0.00 | |||
| 5 | Ag | 823 | 789 | 0.00 | |||
| 6 | Ag | 560 | 537 | 0.00 | |||
| 7 | Ag | 404 | 387 | 0.00 | |||
| 8 | Au | 700 | 672 | 173.04 | |||
| 9 | Au | 462 | 443 | 50.65 | |||
| 10 | Au | 123 | 118 | 5.48 | |||
| 11 | Bg | 826 | 792 | 0.00 | |||
| 12 | Bg | 693 | 665 | 0.00 | |||
| 13 | Bu | 3638 | 3489 | 264.71 | |||
| 14 | Bu | 1808 | 1734 | 391.41 | |||
| 15 | Bu | 1333 | 1278 | 752.17 | |||
| 16 | Bu | 1194 | 1145 | 25.48 | |||
| 17 | Bu | 656 | 629 | 21.50 | |||
| 18 | Bu | 259 | 248 | 50.15 |
| A | B | C |
|---|---|---|
| 0.19014 | 0.12610 | 0.07582 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.768 | 0.000 |
| C2 | 0.053 | -0.768 | 0.000 |
| O3 | 1.134 | 1.385 | 0.000 |
| O4 | -1.134 | -1.385 | 0.000 |
| O5 | -1.134 | 1.334 | 0.000 |
| O6 | 1.134 | -1.334 | 0.000 |
| H7 | 1.809 | 0.675 | 0.000 |
| H8 | -1.809 | -0.675 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5405 | 1.3371 | 2.4098 | 1.2204 | 2.4145 | 1.8644 | 2.2740 | C2 | 1.5405 | 2.4098 | 1.3371 | 2.4145 | 1.2204 | 2.2740 | 1.8644 | O3 | 1.3371 | 2.4098 | 3.5800 | 2.2681 | 2.7196 | 0.9800 | 3.5928 | O4 | 2.4098 | 1.3371 | 3.5800 | 2.7196 | 2.2681 | 3.5928 | 0.9800 | O5 | 1.2204 | 2.4145 | 2.2681 | 2.7196 | 3.5021 | 3.0161 | 2.1203 | O6 | 2.4145 | 1.2204 | 2.7196 | 2.2681 | 3.5021 | 2.1203 | 3.0161 | H7 | 1.8644 | 2.2740 | 0.9800 | 3.5928 | 3.0161 | 2.1203 | 3.8627 | H8 | 2.2740 | 1.8644 | 3.5928 | 0.9800 | 2.1203 | 3.0161 | 3.8627 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.553 | C1 | C2 | O6 | 121.545 | |
| C1 | O3 | H7 | 106.120 | C2 | C1 | O3 | 113.553 | |
| C2 | C1 | O5 | 121.545 | C2 | O4 | H8 | 106.120 | |
| O3 | C1 | O5 | 124.901 | O4 | C2 | O6 | 124.901 |