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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 | -359.171149 |
| Energy at 298.15K | |
| HF Energy | -358.808828 |
| Nuclear repulsion energy | 147.724250 |
| 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' | 3074 | 2982 | ||||
| 2 | A' | 2989 | 2899 | ||||
| 3 | A' | 1531 | 1484 | ||||
| 4 | A' | 1354 | 1313 | ||||
| 5 | A' | 670 | 649 | ||||
| 6 | A' | 508 | 493 | ||||
| 7 | A" | 3050 | 2958 | ||||
| 8 | A" | 1535 | 1488 | ||||
| 9 | A" | 819 | 794 | ||||
| 10 | A" | 189 | 184 | ||||
| 11 | A" | 46 | 45 | ||||
| 12 | E' | 3075 | 2982 | ||||
| 12 | E' | 3075 | 2982 | ||||
| 13 | E' | 2988 | 2897 | ||||
| 13 | E' | 2988 | 2897 | ||||
| 14 | E' | 1530 | 1484 | ||||
| 14 | E' | 1530 | 1484 | ||||
| 15 | E' | 1347 | 1306 | ||||
| 15 | E' | 1347 | 1306 | ||||
| 16 | E' | 836 | 811 | ||||
| 16 | E' | 835 | 810 | ||||
| 17 | E' | 656 | 636 | ||||
| 17 | E' | 656 | 636 | ||||
| 18 | E' | 169 | 164 | ||||
| 18 | E' | 167 | 162 | ||||
| 19 | E" | 3049 | 2957 | ||||
| 19 | E" | 3049 | 2957 | ||||
| 20 | E" | 1532 | 1486 | ||||
| 20 | E" | 1532 | 1486 | ||||
| 21 | E" | 655 | 635 | ||||
| 21 | E" | 655 | 635 | ||||
| 22 | E" | 30 | 29 | ||||
| 22 | E" | 16i | 15i |
| A | B | C |
|---|---|---|
| 0.15779 | 0.15779 | 0.08255 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 2.016 | 0.000 |
| C3 | -1.746 | -1.008 | 0.000 |
| C4 | 1.746 | -1.008 | 0.000 |
| H5 | -1.020 | 2.433 | 0.000 |
| H6 | -1.597 | -2.099 | 0.000 |
| H7 | 2.616 | -0.333 | 0.000 |
| H8 | 0.527 | 2.414 | 0.885 |
| H9 | 0.527 | 2.414 | -0.885 |
| H10 | -2.354 | -0.750 | 0.885 |
| H11 | -2.354 | -0.750 | -0.885 |
| H12 | 1.827 | -1.664 | 0.885 |
| H13 | 1.827 | -1.664 | -0.885 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 2.0156 | 2.0156 | 2.0156 | 2.6376 | 2.6376 | 2.6376 | 2.6244 | 2.6244 | 2.6244 | 2.6244 | 2.6244 | 2.6244 | C2 | 2.0156 | 3.4911 | 3.4911 | 1.1015 | 4.4138 | 3.5161 | 1.1043 | 1.1043 | 3.7383 | 3.7383 | 4.2019 | 4.2019 | C3 | 2.0156 | 3.4911 | 3.4911 | 3.5161 | 1.1015 | 4.4138 | 4.2019 | 4.2019 | 1.1043 | 1.1043 | 3.7383 | 3.7383 | C4 | 2.0156 | 3.4911 | 3.4911 | 4.4138 | 3.5161 | 1.1015 | 3.7383 | 3.7383 | 4.2019 | 4.2019 | 1.1043 | 1.1043 | H5 | 2.6376 | 1.1015 | 3.5161 | 4.4138 | 4.5684 | 4.5684 | 1.7821 | 1.7821 | 3.5630 | 3.5630 | 5.0659 | 5.0659 | H6 | 2.6376 | 4.4138 | 1.1015 | 3.5161 | 4.5684 | 4.5684 | 5.0659 | 5.0659 | 1.7821 | 1.7821 | 3.5630 | 3.5630 | H7 | 2.6376 | 3.5161 | 4.4138 | 1.1015 | 4.5684 | 4.5684 | 3.5630 | 3.5630 | 5.0659 | 5.0659 | 1.7821 | 1.7821 | H8 | 2.6244 | 1.1043 | 4.2019 | 3.7383 | 1.7821 | 5.0659 | 3.5630 | 1.7697 | 4.2795 | 4.6310 | 4.2795 | 4.6310 | H9 | 2.6244 | 1.1043 | 4.2019 | 3.7383 | 1.7821 | 5.0659 | 3.5630 | 1.7697 | 4.6310 | 4.2795 | 4.6310 | 4.2795 | H10 | 2.6244 | 3.7383 | 1.1043 | 4.2019 | 3.5630 | 1.7821 | 5.0659 | 4.2795 | 4.6310 | 1.7697 | 4.2795 | 4.6310 | H11 | 2.6244 | 3.7383 | 1.1043 | 4.2019 | 3.5630 | 1.7821 | 5.0659 | 4.6310 | 4.2795 | 1.7697 | 4.6310 | 4.2795 | H12 | 2.6244 | 4.2019 | 3.7383 | 1.1043 | 5.0659 | 3.5630 | 1.7821 | 4.2795 | 4.6310 | 4.2795 | 4.6310 | 1.7697 | H13 | 2.6244 | 4.2019 | 3.7383 | 1.1043 | 5.0659 | 3.5630 | 1.7821 | 4.6310 | 4.2795 | 4.6310 | 4.2795 | 1.7697 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 112.245 | Al1 | C2 | H8 | 111.141 | |
| Al1 | C2 | H9 | 111.141 | Al1 | C3 | H6 | 112.244 | |
| Al1 | C3 | H10 | 111.141 | Al1 | C3 | H11 | 111.141 | |
| Al1 | C4 | H7 | 112.244 | Al1 | C4 | H12 | 111.141 | |
| Al1 | C4 | H13 | 111.141 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.778 | H5 | C2 | H9 | 107.778 | |
| H6 | C3 | H10 | 107.778 | H6 | C3 | H11 | 107.778 | |
| H7 | C4 | H12 | 107.778 | H7 | C4 | H13 | 107.778 | |
| H8 | C2 | H9 | 106.500 | H10 | C3 | H11 | 106.500 | |
| H12 | C4 | H13 | 106.500 |