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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 | -23.852520 |
| Energy at 298.15K | -23.860108 |
| HF Energy | -23.567370 |
| Nuclear repulsion energy | 54.973263 |
| 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' | 3114 | 3009 | 0.00 | |||
| 2 | A' | 2998 | 2897 | 0.00 | |||
| 3 | A' | 1473 | 1423 | 0.00 | |||
| 4 | A' | 1332 | 1287 | 0.00 | |||
| 5 | A' | 642 | 621 | 0.00 | |||
| 6 | A' | 493 | 476 | 0.00 | |||
| 7 | A" | 3085 | 2981 | 125.53 | |||
| 8 | A" | 1473 | 1423 | 16.74 | |||
| 9 | A" | 785 | 758 | 113.72 | |||
| 10 | A" | 183 | 177 | 8.53 | |||
| 11 | A" | 58 | 56 | 0.11 | |||
| 12 | E' | 3115 | 3010 | 70.46 | |||
| 12 | E' | 3115 | 3010 | 70.46 | |||
| 13 | E' | 2996 | 2895 | 40.70 | |||
| 13 | E' | 2996 | 2895 | 40.70 | |||
| 14 | E' | 1469 | 1419 | 4.21 | |||
| 14 | E' | 1469 | 1419 | 4.21 | |||
| 15 | E' | 1321 | 1277 | 65.96 | |||
| 15 | E' | 1321 | 1277 | 65.96 | |||
| 16 | E' | 812 | 784 | 155.08 | |||
| 16 | E' | 812 | 784 | 155.08 | |||
| 17 | E' | 640 | 619 | 32.88 | |||
| 17 | E' | 640 | 619 | 32.88 | |||
| 18 | E' | 160 | 155 | 6.38 | |||
| 18 | E' | 160 | 155 | 6.38 | |||
| 19 | E" | 3085 | 2981 | 0.00 | |||
| 19 | E" | 3085 | 2981 | 0.00 | |||
| 20 | E" | 1473 | 1423 | 0.00 | |||
| 20 | E" | 1473 | 1423 | 0.00 | |||
| 21 | E" | 611 | 590 | 0.00 | |||
| 21 | E" | 611 | 590 | 0.00 | |||
| 22 | E" | 39 | 37 | 0.00 | |||
| 22 | E" | 39 | 37 | 0.00 |
| A | B | C |
|---|---|---|
| 0.15887 | 0.15887 | 0.08321 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 2.005 | 0.000 |
| C3 | -1.736 | -1.002 | 0.000 |
| C4 | 1.736 | -1.002 | 0.000 |
| H5 | -1.025 | 2.439 | 0.000 |
| H6 | -1.600 | -2.107 | 0.000 |
| H7 | 2.625 | -0.332 | 0.000 |
| H8 | 0.538 | 2.404 | 0.893 |
| H9 | 0.538 | 2.404 | -0.893 |
| H10 | -2.351 | -0.736 | 0.893 |
| H11 | -2.351 | -0.736 | -0.893 |
| H12 | 1.813 | -1.668 | 0.893 |
| H13 | 1.813 | -1.668 | -0.893 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 2.0049 | 2.0049 | 2.0049 | 2.6457 | 2.6457 | 2.6457 | 2.6206 | 2.6206 | 2.6206 | 2.6206 | 2.6206 | 2.6206 | C2 | 2.0049 | 3.4727 | 3.4727 | 1.1128 | 4.4122 | 3.5145 | 1.1163 | 1.1163 | 3.7200 | 3.7200 | 4.1926 | 4.1926 | C3 | 2.0049 | 3.4727 | 3.4727 | 3.5145 | 1.1128 | 4.4122 | 4.1926 | 4.1926 | 1.1163 | 1.1163 | 3.7200 | 3.7200 | C4 | 2.0049 | 3.4727 | 3.4727 | 4.4122 | 3.5145 | 1.1128 | 3.7200 | 3.7200 | 4.1926 | 4.1926 | 1.1163 | 1.1163 | H5 | 2.6457 | 1.1128 | 3.5145 | 4.4122 | 4.5824 | 4.5824 | 1.8002 | 1.8002 | 3.5551 | 3.5551 | 5.0717 | 5.0717 | H6 | 2.6457 | 4.4122 | 1.1128 | 3.5145 | 4.5824 | 4.5824 | 5.0717 | 5.0717 | 1.8002 | 1.8002 | 3.5551 | 3.5551 | H7 | 2.6457 | 3.5145 | 4.4122 | 1.1128 | 4.5824 | 4.5824 | 3.5551 | 3.5551 | 5.0717 | 5.0717 | 1.8002 | 1.8002 | H8 | 2.6206 | 1.1163 | 4.1926 | 3.7200 | 1.8002 | 5.0717 | 3.5551 | 1.7851 | 4.2677 | 4.6259 | 4.2676 | 4.6259 | H9 | 2.6206 | 1.1163 | 4.1926 | 3.7200 | 1.8002 | 5.0717 | 3.5551 | 1.7851 | 4.6259 | 4.2677 | 4.6259 | 4.2676 | H10 | 2.6206 | 3.7200 | 1.1163 | 4.1926 | 3.5551 | 1.8002 | 5.0717 | 4.2677 | 4.6259 | 1.7851 | 4.2676 | 4.6259 | H11 | 2.6206 | 3.7200 | 1.1163 | 4.1926 | 3.5551 | 1.8002 | 5.0717 | 4.6259 | 4.2677 | 1.7851 | 4.6259 | 4.2676 | H12 | 2.6206 | 4.1926 | 3.7200 | 1.1163 | 5.0717 | 3.5551 | 1.8002 | 4.2676 | 4.6259 | 4.2676 | 4.6259 | 1.7851 | H13 | 2.6206 | 4.1926 | 3.7200 | 1.1163 | 5.0717 | 3.5551 | 1.8002 | 4.6259 | 4.2676 | 4.6259 | 4.2676 | 1.7851 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 112.971 | Al1 | C2 | H8 | 110.968 | |
| Al1 | C2 | H9 | 110.968 | Al1 | C3 | H6 | 112.971 | |
| Al1 | C3 | H10 | 110.968 | Al1 | C3 | H11 | 110.968 | |
| Al1 | C4 | H7 | 112.971 | Al1 | C4 | H12 | 110.968 | |
| Al1 | C4 | H13 | 110.968 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.723 | H5 | C2 | H9 | 107.723 | |
| H6 | C3 | H10 | 107.723 | H6 | C3 | H11 | 107.723 | |
| H7 | C4 | H12 | 107.723 | H7 | C4 | H13 | 107.723 | |
| H8 | C2 | H9 | 106.179 | H10 | C3 | H11 | 106.179 | |
| H12 | C4 | H13 | 106.179 |