| |
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 | -359.118155 |
| Energy at 298.15K | -359.125921 |
| HF Energy | -358.809631 |
| Nuclear repulsion energy | 148.204727 |
| 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' | 3140 | 2997 | 0.00 | |||
| 2 | A' | 3050 | 2911 | 0.00 | |||
| 3 | A' | 1551 | 1480 | 0.00 | |||
| 4 | A' | 1368 | 1306 | 0.00 | |||
| 5 | A' | 677 | 646 | 0.00 | |||
| 6 | A' | 516 | 492 | 0.00 | |||
| 7 | A" | 3115 | 2973 | 48.63 | |||
| 8 | A" | 1555 | 1485 | 7.29 | |||
| 9 | A" | 828 | 790 | 143.42 | |||
| 10 | A" | 192 | 183 | 10.35 | |||
| 11 | A" | 49 | 47 | 0.02 | |||
| 12 | E' | 3140 | 2997 | 27.36 | |||
| 12 | E' | 3140 | 2997 | 27.36 | |||
| 13 | E' | 3049 | 2911 | 8.37 | |||
| 13 | E' | 3049 | 2911 | 8.37 | |||
| 14 | E' | 1551 | 1480 | 1.20 | |||
| 14 | E' | 1551 | 1480 | 1.20 | |||
| 15 | E' | 1361 | 1299 | 40.06 | |||
| 15 | E' | 1361 | 1299 | 40.06 | |||
| 16 | E' | 844 | 806 | 168.30 | |||
| 16 | E' | 844 | 806 | 168.30 | |||
| 17 | E' | 664 | 634 | 18.18 | |||
| 17 | E' | 664 | 634 | 18.18 | |||
| 18 | E' | 169 | 162 | 4.63 | |||
| 18 | E' | 169 | 162 | 4.63 | |||
| 19 | E" | 3115 | 2973 | 0.00 | |||
| 19 | E" | 3115 | 2973 | 0.00 | |||
| 20 | E" | 1553 | 1482 | 0.00 | |||
| 20 | E" | 1553 | 1482 | 0.00 | |||
| 21 | E" | 662 | 632 | 0.00 | |||
| 21 | E" | 662 | 632 | 0.00 | |||
| 22 | E" | 28 | 27 | 0.00 | |||
| 22 | E" | 28 | 27 | 0.00 |
| A | B | C |
|---|---|---|
| 0.15875 | 0.15875 | 0.08305 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 2.010 | 0.000 |
| C3 | -1.741 | -1.005 | 0.000 |
| C4 | 1.741 | -1.005 | 0.000 |
| H5 | -1.016 | 2.424 | 0.000 |
| H6 | -1.592 | -2.092 | 0.000 |
| H7 | 2.607 | -0.333 | 0.000 |
| H8 | 0.526 | 2.405 | 0.882 |
| H9 | 0.526 | 2.405 | -0.882 |
| H10 | -2.345 | -0.747 | 0.882 |
| H11 | -2.345 | -0.747 | -0.882 |
| H12 | 1.820 | -1.657 | 0.882 |
| H13 | 1.820 | -1.657 | -0.882 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 2.0100 | 2.0100 | 2.0100 | 2.6286 | 2.6286 | 2.6286 | 2.6145 | 2.6145 | 2.6145 | 2.6145 | 2.6145 | 2.6145 | C2 | 2.0100 | 3.4815 | 3.4815 | 1.0969 | 4.3998 | 3.5053 | 1.0997 | 1.0997 | 3.7255 | 3.7255 | 4.1879 | 4.1879 | C3 | 2.0100 | 3.4815 | 3.4815 | 3.5053 | 1.0969 | 4.3998 | 4.1879 | 4.1879 | 1.0997 | 1.0997 | 3.7255 | 3.7255 | C4 | 2.0100 | 3.4815 | 3.4815 | 4.3998 | 3.5053 | 1.0969 | 3.7255 | 3.7255 | 4.1879 | 4.1879 | 1.0997 | 1.0997 | H5 | 2.6286 | 1.0969 | 3.5053 | 4.3998 | 4.5528 | 4.5528 | 1.7757 | 1.7757 | 3.5502 | 3.5502 | 5.0475 | 5.0475 | H6 | 2.6286 | 4.3998 | 1.0969 | 3.5053 | 4.5528 | 4.5528 | 5.0475 | 5.0475 | 1.7757 | 1.7757 | 3.5502 | 3.5502 | H7 | 2.6286 | 3.5053 | 4.3998 | 1.0969 | 4.5528 | 4.5528 | 3.5502 | 3.5502 | 5.0475 | 5.0475 | 1.7757 | 1.7757 | H8 | 2.6145 | 1.0997 | 4.1879 | 3.7255 | 1.7757 | 5.0475 | 3.5502 | 1.7634 | 4.2631 | 4.6134 | 4.2631 | 4.6134 | H9 | 2.6145 | 1.0997 | 4.1879 | 3.7255 | 1.7757 | 5.0475 | 3.5502 | 1.7634 | 4.6134 | 4.2631 | 4.6134 | 4.2631 | H10 | 2.6145 | 3.7255 | 1.0997 | 4.1879 | 3.5502 | 1.7757 | 5.0475 | 4.2631 | 4.6134 | 1.7634 | 4.2631 | 4.6134 | H11 | 2.6145 | 3.7255 | 1.0997 | 4.1879 | 3.5502 | 1.7757 | 5.0475 | 4.6134 | 4.2631 | 1.7634 | 4.6134 | 4.2631 | H12 | 2.6145 | 4.1879 | 3.7255 | 1.0997 | 5.0475 | 3.5502 | 1.7757 | 4.2631 | 4.6134 | 4.2631 | 4.6134 | 1.7634 | H13 | 2.6145 | 4.1879 | 3.7255 | 1.0997 | 5.0475 | 3.5502 | 1.7757 | 4.6134 | 4.2631 | 4.6134 | 4.2631 | 1.7634 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 112.197 | Al1 | C2 | H8 | 111.022 | |
| Al1 | C2 | H9 | 111.022 | Al1 | C3 | H6 | 112.197 | |
| Al1 | C3 | H10 | 111.022 | Al1 | C3 | H11 | 111.022 | |
| Al1 | C4 | H7 | 112.197 | Al1 | C4 | H12 | 111.022 | |
| Al1 | C4 | H13 | 111.022 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.879 | H5 | C2 | H9 | 107.879 | |
| H6 | C3 | H10 | 107.879 | H6 | C3 | H11 | 107.879 | |
| H7 | C4 | H12 | 107.879 | H7 | C4 | H13 | 107.879 | |
| H8 | C2 | H9 | 106.603 | H10 | C3 | H11 | 106.603 | |
| H12 | C4 | H13 | 106.603 |