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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 | C3H | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -359.199867 |
| Energy at 298.15K | -359.207584 |
| HF Energy | -358.859278 |
| Nuclear repulsion energy | 149.836294 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3130 | 2967 | 0.00 | |||
| 2 | A' | 3039 | 2881 | 0.00 | |||
| 3 | A' | 1553 | 1472 | 0.00 | |||
| 4 | A' | 1352 | 1282 | 0.00 | |||
| 5 | A' | 644 | 611 | 0.00 | |||
| 6 | A' | 528 | 501 | 0.00 | |||
| 7 | A" | 3101 | 2940 | 46.61 | |||
| 8 | A" | 1558 | 1477 | 4.45 | |||
| 9 | A" | 802 | 760 | 143.14 | |||
| 10 | A" | 191 | 181 | 6.65 | |||
| 11 | A" | 50 | 47 | 0.02 | |||
| 12 | E' | 3131 | 2968 | 27.44 | |||
| 12 | E' | 3131 | 2968 | 27.44 | |||
| 13 | E' | 3038 | 2880 | 6.25 | |||
| 13 | E' | 3038 | 2880 | 6.25 | |||
| 14 | E' | 1551 | 1471 | 0.51 | |||
| 14 | E' | 1551 | 1471 | 0.51 | |||
| 15 | E' | 1349 | 1279 | 42.81 | |||
| 15 | E' | 1349 | 1279 | 42.81 | |||
| 16 | E' | 829 | 786 | 175.23 | |||
| 16 | E' | 829 | 786 | 175.23 | |||
| 17 | E' | 670 | 635 | 13.35 | |||
| 17 | E' | 670 | 635 | 13.35 | |||
| 18 | E' | 175 | 166 | 2.87 | |||
| 18 | E' | 175 | 166 | 2.87 | |||
| 19 | E" | 3102 | 2940 | 0.00 | |||
| 19 | E" | 3102 | 2940 | 0.00 | |||
| 20 | E" | 1556 | 1475 | 0.00 | |||
| 20 | E" | 1556 | 1475 | 0.00 | |||
| 21 | E" | 623 | 591 | 0.00 | |||
| 21 | E" | 623 | 591 | 0.00 | |||
| 22 | E" | 31 | 30 | 0.00 | |||
| 22 | E" | 31 | 30 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16304 | 0.16304 | 0.08541 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.980 | 0.000 |
| C3 | -1.715 | -0.990 | 0.000 |
| C4 | 1.715 | -0.990 | 0.000 |
| H5 | -1.012 | 2.404 | 0.000 |
| H6 | -1.576 | -2.079 | 0.000 |
| H7 | 2.588 | -0.325 | 0.000 |
| H8 | 0.531 | 2.370 | 0.882 |
| H9 | 0.531 | 2.370 | -0.882 |
| H10 | -2.318 | -0.725 | 0.882 |
| H11 | -2.318 | -0.725 | -0.882 |
| H12 | 1.787 | -1.644 | 0.882 |
| H13 | 1.787 | -1.644 | -0.882 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9801 | 1.9801 | 1.9801 | 2.6082 | 2.6082 | 2.6082 | 2.5837 | 2.5837 | 2.5837 | 2.5837 | 2.5837 | 2.5837 | C2 | 1.9801 | 3.4297 | 3.4297 | 1.0974 | 4.3538 | 3.4657 | 1.1007 | 1.1007 | 3.6701 | 3.6701 | 4.1363 | 4.1363 | C3 | 1.9801 | 3.4297 | 3.4297 | 3.4657 | 1.0974 | 4.3538 | 4.1363 | 4.1363 | 1.1007 | 1.1007 | 3.6701 | 3.6701 | C4 | 1.9801 | 3.4297 | 3.4297 | 4.3538 | 3.4657 | 1.0974 | 3.6701 | 3.6701 | 4.1363 | 4.1363 | 1.1007 | 1.1007 | H5 | 2.6082 | 1.0974 | 3.4657 | 4.3538 | 4.5176 | 4.5176 | 1.7776 | 1.7776 | 3.5033 | 3.5033 | 5.0003 | 5.0003 | H6 | 2.6082 | 4.3538 | 1.0974 | 3.4657 | 4.5176 | 4.5176 | 5.0003 | 5.0003 | 1.7776 | 1.7776 | 3.5033 | 3.5033 | H7 | 2.6082 | 3.4657 | 4.3538 | 1.0974 | 4.5176 | 4.5176 | 3.5033 | 3.5033 | 5.0003 | 5.0003 | 1.7776 | 1.7776 | H8 | 2.5837 | 1.1007 | 4.1363 | 3.6701 | 1.7776 | 5.0003 | 3.5033 | 1.7642 | 4.2063 | 4.5613 | 4.2063 | 4.5613 | H9 | 2.5837 | 1.1007 | 4.1363 | 3.6701 | 1.7776 | 5.0003 | 3.5033 | 1.7642 | 4.5613 | 4.2063 | 4.5613 | 4.2063 | H10 | 2.5837 | 3.6701 | 1.1007 | 4.1363 | 3.5033 | 1.7776 | 5.0003 | 4.2063 | 4.5613 | 1.7642 | 4.2063 | 4.5613 | H11 | 2.5837 | 3.6701 | 1.1007 | 4.1363 | 3.5033 | 1.7776 | 5.0003 | 4.5613 | 4.2063 | 1.7642 | 4.5613 | 4.2063 | H12 | 2.5837 | 4.1363 | 3.6701 | 1.1007 | 5.0003 | 3.5033 | 1.7776 | 4.2063 | 4.5613 | 4.2063 | 4.5613 | 1.7642 | H13 | 2.5837 | 4.1363 | 3.6701 | 1.1007 | 5.0003 | 3.5033 | 1.7776 | 4.5613 | 4.2063 | 4.5613 | 4.2063 | 1.7642 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 112.707 | Al1 | C2 | H8 | 110.736 | |
| Al1 | C2 | H9 | 110.736 | Al1 | C3 | H6 | 112.707 | |
| Al1 | C3 | H10 | 110.736 | Al1 | C3 | H11 | 110.736 | |
| Al1 | C4 | H7 | 112.707 | Al1 | C4 | H12 | 110.736 | |
| Al1 | C4 | H13 | 110.736 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.940 | H5 | C2 | H9 | 107.940 | |
| H6 | C3 | H10 | 107.940 | H6 | C3 | H11 | 107.940 | |
| H7 | C4 | H12 | 107.940 | H7 | C4 | H13 | 107.940 | |
| H8 | C2 | H9 | 106.531 | H10 | C3 | H11 | 106.531 | |
| H12 | C4 | H13 | 106.531 |