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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 | -229.593227 |
| Energy at 298.15K | -229.600417 |
| HF Energy | -228.939718 |
| Nuclear repulsion energy | 130.503248 |
| 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 | 3911 | 3663 | 0.00 | |||
| 2 | Ag | 3099 | 2902 | 0.00 | |||
| 3 | Ag | 1588 | 1487 | 0.00 | |||
| 4 | Ag | 1536 | 1439 | 0.00 | |||
| 5 | Ag | 1316 | 1232 | 0.00 | |||
| 6 | Ag | 1121 | 1050 | 0.00 | |||
| 7 | Ag | 1029 | 964 | 0.00 | |||
| 8 | Ag | 488 | 457 | 0.00 | |||
| 9 | Au | 3169 | 2968 | 105.54 | |||
| 10 | Au | 1256 | 1177 | 2.52 | |||
| 11 | Au | 857 | 803 | 4.17 | |||
| 12 | Au | 254 | 238 | 258.43 | |||
| 13 | Au | 134 | 126 | 29.84 | |||
| 14 | Bg | 3145 | 2945 | 0.00 | |||
| 15 | Bg | 1341 | 1256 | 0.00 | |||
| 16 | Bg | 1199 | 1123 | 0.00 | |||
| 17 | Bg | 248 | 232 | 0.00 | |||
| 18 | Bu | 3912 | 3663 | 58.20 | |||
| 19 | Bu | 3103 | 2906 | 93.15 | |||
| 20 | Bu | 1598 | 1496 | 6.98 | |||
| 21 | Bu | 1441 | 1349 | 9.86 | |||
| 22 | Bu | 1211 | 1134 | 103.96 | |||
| 23 | Bu | 1105 | 1035 | 204.47 | |||
| 24 | Bu | 299 | 280 | 22.64 |
| A | B | C |
|---|---|---|
| 1.01515 | 0.13449 | 0.12429 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.756 | 0.000 |
| C2 | 0.000 | -0.756 | 0.000 |
| O3 | 1.366 | -1.162 | 0.000 |
| O4 | -1.366 | 1.162 | 0.000 |
| H5 | 1.384 | -2.124 | 0.000 |
| H6 | -1.384 | 2.124 | 0.000 |
| H7 | -0.534 | -1.112 | 0.885 |
| H8 | -0.534 | -1.112 | -0.885 |
| H9 | 0.534 | 1.112 | 0.885 |
| H10 | 0.534 | 1.112 | -0.885 |
| C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5114 | 2.3540 | 1.4248 | 3.1953 | 1.9463 | 2.1350 | 2.1350 | 1.0939 | 1.0939 | C2 | 1.5114 | 1.4248 | 2.3540 | 1.9463 | 3.1953 | 1.0939 | 1.0939 | 2.1350 | 2.1350 | O3 | 2.3540 | 1.4248 | 3.5858 | 0.9630 | 4.2845 | 2.0968 | 2.0968 | 2.5777 | 2.5777 | O4 | 1.4248 | 2.3540 | 3.5858 | 4.2845 | 0.9630 | 2.5777 | 2.5777 | 2.0968 | 2.0968 | H5 | 3.1953 | 1.9463 | 0.9630 | 4.2845 | 5.0706 | 2.3426 | 2.3426 | 3.4613 | 3.4613 | H6 | 1.9463 | 3.1953 | 4.2845 | 0.9630 | 5.0706 | 3.4613 | 3.4613 | 2.3426 | 2.3426 | H7 | 2.1350 | 1.0939 | 2.0968 | 2.5777 | 2.3426 | 3.4613 | 1.7709 | 2.4676 | 3.0373 | H8 | 2.1350 | 1.0939 | 2.0968 | 2.5777 | 2.3426 | 3.4613 | 1.7709 | 3.0373 | 2.4676 | H9 | 1.0939 | 2.1350 | 2.5777 | 2.0968 | 3.4613 | 2.3426 | 2.4676 | 3.0373 | 1.7709 | H10 | 1.0939 | 2.1350 | 2.5777 | 2.0968 | 3.4613 | 2.3426 | 3.0373 | 2.4676 | 1.7709 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 106.553 | C1 | C2 | H7 | 109.015 | |
| C1 | C2 | H8 | 109.015 | C1 | O4 | H6 | 107.619 | |
| C2 | C1 | O4 | 106.553 | C2 | C1 | H9 | 109.015 | |
| C2 | C1 | H10 | 109.015 | C2 | O3 | H5 | 107.619 | |
| O3 | C2 | H7 | 112.051 | O3 | C2 | H8 | 112.051 | |
| O4 | C1 | H9 | 112.051 | O4 | C1 | H10 | 112.051 | |
| H7 | C2 | H8 | 108.085 | H9 | C1 | H10 | 108.085 |
Electronic state