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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 | -361.304574 |
| Energy at 298.15K | -361.312115 |
| HF Energy | -360.770815 |
| Nuclear repulsion energy | 150.793228 |
| 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' | 3226 | 3015 | 0.00 | |||
| 2 | A' | 3115 | 2910 | 0.00 | |||
| 3 | A' | 1505 | 1407 | 0.00 | |||
| 4 | A' | 1305 | 1219 | 0.00 | |||
| 5 | A' | 615 | 575 | 0.00 | |||
| 6 | A' | 525 | 491 | 0.00 | |||
| 7 | A" | 3202 | 2992 | 41.29 | |||
| 8 | A" | 1513 | 1414 | 2.97 | |||
| 9 | A" | 756 | 706 | 118.57 | |||
| 10 | A" | 187 | 175 | 8.03 | |||
| 11 | A" | 46 | 43 | 0.00 | |||
| 12 | E' | 3227 | 3015 | 24.50 | |||
| 12 | E' | 3227 | 3015 | 24.50 | |||
| 13 | E' | 3114 | 2910 | 6.39 | |||
| 13 | E' | 3114 | 2910 | 6.39 | |||
| 14 | E' | 1505 | 1406 | 0.18 | |||
| 14 | E' | 1505 | 1406 | 0.18 | |||
| 15 | E' | 1301 | 1215 | 33.13 | |||
| 15 | E' | 1301 | 1215 | 33.13 | |||
| 16 | E' | 796 | 743 | 167.28 | |||
| 16 | E' | 796 | 743 | 167.28 | |||
| 17 | E' | 661 | 617 | 12.26 | |||
| 17 | E' | 661 | 617 | 12.26 | |||
| 18 | E' | 169 | 158 | 3.83 | |||
| 18 | E' | 169 | 158 | 3.83 | |||
| 19 | E" | 3202 | 2992 | 0.00 | |||
| 19 | E" | 3202 | 2992 | 0.00 | |||
| 20 | E" | 1510 | 1411 | 0.00 | |||
| 20 | E" | 1510 | 1411 | 0.00 | |||
| 21 | E" | 581 | 543 | 0.00 | |||
| 21 | E" | 581 | 543 | 0.00 | |||
| 22 | E" | 28 | 26 | 0.00 | |||
| 22 | E" | 28 | 26 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16500 | 0.16500 | 0.08638 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.968 | 0.000 |
| C3 | -1.704 | -0.984 | 0.000 |
| C4 | 1.704 | -0.984 | 0.000 |
| H5 | -0.998 | 2.401 | 0.000 |
| H6 | -1.580 | -2.065 | 0.000 |
| H7 | 2.579 | -0.336 | 0.000 |
| H8 | 0.528 | 2.359 | 0.871 |
| H9 | 0.528 | 2.359 | -0.871 |
| H10 | -2.307 | -0.723 | 0.871 |
| H11 | -2.307 | -0.723 | -0.871 |
| H12 | 1.780 | -1.637 | 0.871 |
| H13 | 1.780 | -1.637 | -0.871 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9676 | 1.9676 | 1.9676 | 2.6005 | 2.6005 | 2.6005 | 2.5698 | 2.5698 | 2.5698 | 2.5698 | 2.5698 | 2.5698 | C2 | 1.9676 | 3.4080 | 3.4080 | 1.0884 | 4.3314 | 3.4579 | 1.0910 | 1.0910 | 3.6497 | 3.6497 | 4.1129 | 4.1129 | C3 | 1.9676 | 3.4080 | 3.4080 | 3.4579 | 1.0884 | 4.3314 | 4.1129 | 4.1129 | 1.0910 | 1.0910 | 3.6497 | 3.6497 | C4 | 1.9676 | 3.4080 | 3.4080 | 4.3314 | 3.4579 | 1.0884 | 3.6497 | 3.6497 | 4.1129 | 4.1129 | 1.0910 | 1.0910 | H5 | 2.6005 | 1.0884 | 3.4579 | 4.3314 | 4.5042 | 4.5042 | 1.7573 | 1.7573 | 3.4974 | 3.4974 | 4.9779 | 4.9779 | H6 | 2.6005 | 4.3314 | 1.0884 | 3.4579 | 4.5042 | 4.5042 | 4.9779 | 4.9779 | 1.7573 | 1.7573 | 3.4974 | 3.4974 | H7 | 2.6005 | 3.4579 | 4.3314 | 1.0884 | 4.5042 | 4.5042 | 3.4974 | 3.4974 | 4.9779 | 4.9779 | 1.7573 | 1.7573 | H8 | 2.5698 | 1.0910 | 4.1129 | 3.6497 | 1.7573 | 4.9779 | 3.4974 | 1.7418 | 4.1877 | 4.5355 | 4.1877 | 4.5355 | H9 | 2.5698 | 1.0910 | 4.1129 | 3.6497 | 1.7573 | 4.9779 | 3.4974 | 1.7418 | 4.5355 | 4.1877 | 4.5355 | 4.1877 | H10 | 2.5698 | 3.6497 | 1.0910 | 4.1129 | 3.4974 | 1.7573 | 4.9779 | 4.1877 | 4.5355 | 1.7418 | 4.1877 | 4.5355 | H11 | 2.5698 | 3.6497 | 1.0910 | 4.1129 | 3.4974 | 1.7573 | 4.9779 | 4.5355 | 4.1877 | 1.7418 | 4.5355 | 4.1877 | H12 | 2.5698 | 4.1129 | 3.6497 | 1.0910 | 4.9779 | 3.4974 | 1.7573 | 4.1877 | 4.5355 | 4.1877 | 4.5355 | 1.7418 | H13 | 2.5698 | 4.1129 | 3.6497 | 1.0910 | 4.9779 | 3.4974 | 1.7573 | 4.5355 | 4.1877 | 4.5355 | 4.1877 | 1.7418 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.482 | Al1 | C2 | H8 | 111.051 | |
| Al1 | C2 | H9 | 111.051 | Al1 | C3 | H6 | 113.482 | |
| Al1 | C3 | H10 | 111.051 | Al1 | C3 | H11 | 111.051 | |
| Al1 | C4 | H7 | 113.482 | Al1 | C4 | H12 | 111.051 | |
| Al1 | C4 | H13 | 111.051 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.479 | H5 | C2 | H9 | 107.479 | |
| H6 | C3 | H10 | 107.479 | H6 | C3 | H11 | 107.479 | |
| H7 | C4 | H12 | 107.479 | H7 | C4 | H13 | 107.479 | |
| H8 | C2 | H9 | 105.925 | H10 | C3 | H11 | 105.925 | |
| H12 | C4 | H13 | 105.925 |