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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 | -356.728151 |
| Energy at 298.15K | |
| HF Energy | -356.534601 |
| Nuclear repulsion energy | 153.505914 |
| 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' | 3527 | 3135 | 0.00 | |||
| 2 | A' | 3344 | 2973 | 0.00 | |||
| 3 | A' | 1772 | 1575 | 0.00 | |||
| 4 | A' | 1563 | 1389 | 0.00 | |||
| 5 | A' | 817 | 726 | 0.00 | |||
| 6 | A' | 658 | 585 | 0.00 | |||
| 7 | A" | 3513 | 3123 | 16.52 | |||
| 8 | A" | 1776 | 1579 | 0.17 | |||
| 9 | A" | 910 | 809 | 95.16 | |||
| 10 | A" | 227 | 202 | 25.59 | |||
| 11 | A" | 17 | 15 | 0.01 | |||
| 12 | E' | 3528 | 3136 | 10.43 | |||
| 12 | E' | 3528 | 3136 | 10.43 | |||
| 13 | E' | 3345 | 2973 | 1.34 | |||
| 13 | E' | 3345 | 2973 | 1.34 | |||
| 14 | E' | 1773 | 1576 | 0.56 | |||
| 14 | E' | 1773 | 1576 | 0.56 | |||
| 15 | E' | 1561 | 1387 | 1.79 | |||
| 15 | E' | 1561 | 1387 | 1.79 | |||
| 16 | E' | 964 | 857 | 136.74 | |||
| 16 | E' | 964 | 857 | 136.74 | |||
| 17 | E' | 835 | 742 | 4.78 | |||
| 17 | E' | 835 | 742 | 4.78 | |||
| 18 | E' | 216 | 192 | 11.86 | |||
| 18 | E' | 216 | 192 | 11.86 | |||
| 19 | E" | 3513 | 3123 | 0.00 | |||
| 19 | E" | 3513 | 3123 | 0.00 | |||
| 20 | E" | 1773 | 1576 | 0.00 | |||
| 20 | E" | 1773 | 1576 | 0.00 | |||
| 21 | E" | 778 | 692 | 0.00 | |||
| 21 | E" | 778 | 692 | 0.00 | |||
| 22 | E" | 20i | 18i | 0.00 | |||
| 22 | E" | 20i | 18i | 0.00 |
| A | B | C |
|---|---|---|
| 0.17282 | 0.17282 | 0.09077 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.913 | 0.000 |
| C3 | -1.657 | -0.956 | 0.000 |
| C4 | 1.657 | -0.956 | 0.000 |
| H5 | -1.010 | 2.350 | 0.000 |
| H6 | -1.530 | -2.049 | 0.000 |
| H7 | 2.540 | -0.300 | 0.000 |
| H8 | 0.523 | 2.321 | 0.880 |
| H9 | 0.523 | 2.321 | -0.880 |
| H10 | -2.271 | -0.708 | 0.880 |
| H11 | -2.271 | -0.708 | -0.880 |
| H12 | 1.749 | -1.613 | 0.880 |
| H13 | 1.749 | -1.613 | -0.880 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9128 | 1.9128 | 1.9128 | 2.5576 | 2.5576 | 2.5576 | 2.5366 | 2.5366 | 2.5366 | 2.5366 | 2.5366 | 2.5366 | C2 | 1.9128 | 3.3131 | 3.3131 | 1.1003 | 4.2474 | 3.3689 | 1.1017 | 1.1017 | 3.5779 | 3.5779 | 4.0329 | 4.0329 | C3 | 1.9128 | 3.3131 | 3.3131 | 3.3689 | 1.1003 | 4.2474 | 4.0329 | 4.0329 | 1.1017 | 1.1017 | 3.5779 | 3.5779 | C4 | 1.9128 | 3.3131 | 3.3131 | 4.2474 | 3.3689 | 1.1003 | 3.5779 | 3.5779 | 4.0329 | 4.0329 | 1.1017 | 1.1017 | H5 | 2.5576 | 1.1003 | 3.3689 | 4.2474 | 4.4298 | 4.4298 | 1.7672 | 1.7672 | 3.4227 | 3.4227 | 4.9079 | 4.9079 | H6 | 2.5576 | 4.2474 | 1.1003 | 3.3689 | 4.4298 | 4.4298 | 4.9079 | 4.9079 | 1.7672 | 1.7672 | 3.4227 | 3.4227 | H7 | 2.5576 | 3.3689 | 4.2474 | 1.1003 | 4.4298 | 4.4298 | 3.4227 | 3.4227 | 4.9079 | 4.9079 | 1.7672 | 1.7672 | H8 | 2.5366 | 1.1017 | 4.0329 | 3.5779 | 1.7672 | 4.9079 | 3.4227 | 1.7595 | 4.1208 | 4.4807 | 4.1208 | 4.4807 | H9 | 2.5366 | 1.1017 | 4.0329 | 3.5779 | 1.7672 | 4.9079 | 3.4227 | 1.7595 | 4.4807 | 4.1208 | 4.4807 | 4.1208 | H10 | 2.5366 | 3.5779 | 1.1017 | 4.0329 | 3.4227 | 1.7672 | 4.9079 | 4.1208 | 4.4807 | 1.7595 | 4.1208 | 4.4807 | H11 | 2.5366 | 3.5779 | 1.1017 | 4.0329 | 3.4227 | 1.7672 | 4.9079 | 4.4807 | 4.1208 | 1.7595 | 4.4807 | 4.1208 | H12 | 2.5366 | 4.0329 | 3.5779 | 1.1017 | 4.9079 | 3.4227 | 1.7672 | 4.1208 | 4.4807 | 4.1208 | 4.4807 | 1.7595 | H13 | 2.5366 | 4.0329 | 3.5779 | 1.1017 | 4.9079 | 3.4227 | 1.7672 | 4.4807 | 4.1208 | 4.4807 | 4.1208 | 1.7595 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.400 | Al1 | C2 | H8 | 111.748 | |
| Al1 | C2 | H9 | 111.748 | Al1 | C3 | H6 | 113.400 | |
| Al1 | C3 | H10 | 111.748 | Al1 | C3 | H11 | 111.748 | |
| Al1 | C4 | H7 | 113.400 | Al1 | C4 | H12 | 111.748 | |
| Al1 | C4 | H13 | 111.748 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 106.751 | H5 | C2 | H9 | 106.751 | |
| H6 | C3 | H10 | 106.751 | H6 | C3 | H11 | 106.751 | |
| H7 | C4 | H12 | 106.751 | H7 | C4 | H13 | 106.751 | |
| H8 | C2 | H9 | 105.983 | H10 | C3 | H11 | 105.983 | |
| H12 | C4 | H13 | 105.983 |