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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 | -361.268582 |
| Energy at 298.15K | |
| HF Energy | -360.754014 |
| Nuclear repulsion energy | 149.926285 |
| 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' | 3125 | 2984 | ||||
| 2 | A' | 3030 | 2893 | ||||
| 3 | A' | 1500 | 1433 | ||||
| 4 | A' | 1311 | 1252 | ||||
| 5 | A' | 619 | 591 | ||||
| 6 | A' | 518 | 494 | ||||
| 7 | A" | 3101 | 2960 | ||||
| 8 | A" | 1504 | 1436 | ||||
| 9 | A" | 762 | 728 | ||||
| 10 | A" | 185 | 177 | ||||
| 11 | A" | 5i | 5i | ||||
| 12 | E' | 3126 | 2985 | ||||
| 12 | E' | 3126 | 2984 | ||||
| 13 | E' | 3029 | 2892 | ||||
| 13 | E' | 3029 | 2892 | ||||
| 14 | E' | 1499 | 1431 | ||||
| 14 | E' | 1499 | 1431 | ||||
| 15 | E' | 1306 | 1247 | ||||
| 15 | E' | 1305 | 1246 | ||||
| 16 | E' | 798 | 762 | ||||
| 16 | E' | 798 | 762 | ||||
| 17 | E' | 653 | 624 | ||||
| 17 | E' | 653 | 623 | ||||
| 18 | E' | 171 | 163 | ||||
| 18 | E' | 168 | 160 | ||||
| 19 | E" | 3100 | 2960 | ||||
| 19 | E" | 3100 | 2960 | ||||
| 20 | E" | 1502 | 1434 | ||||
| 20 | E" | 1502 | 1434 | ||||
| 21 | E" | 588 | 561 | ||||
| 21 | E" | 588 | 561 | ||||
| 22 | E" | 50 | 48 | ||||
| 22 | E" | 43 | 41 |
| A | B | C |
|---|---|---|
| 0.16334 | 0.16334 | 0.08554 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.976 | 0.000 |
| C3 | -1.711 | -0.988 | 0.000 |
| C4 | 1.711 | -0.988 | 0.000 |
| H5 | -1.009 | 2.412 | 0.000 |
| H6 | -1.584 | -2.079 | 0.000 |
| H7 | 2.593 | -0.332 | 0.000 |
| H8 | 0.530 | 2.376 | 0.879 |
| H9 | 0.530 | 2.376 | -0.879 |
| H10 | -2.323 | -0.729 | 0.879 |
| H11 | -2.323 | -0.729 | -0.879 |
| H12 | 1.793 | -1.647 | 0.879 |
| H13 | 1.793 | -1.647 | -0.879 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9760 | 1.9760 | 1.9760 | 2.6141 | 2.6141 | 2.6141 | 2.5884 | 2.5884 | 2.5884 | 2.5884 | 2.5884 | 2.5884 | C2 | 1.9760 | 3.4226 | 3.4226 | 1.0987 | 4.3538 | 3.4715 | 1.1014 | 1.1014 | 3.6724 | 3.6724 | 4.1368 | 4.1368 | C3 | 1.9760 | 3.4226 | 3.4226 | 3.4715 | 1.0987 | 4.3538 | 4.1368 | 4.1368 | 1.1014 | 1.1014 | 3.6724 | 3.6724 | C4 | 1.9760 | 3.4226 | 3.4226 | 4.3538 | 3.4715 | 1.0987 | 3.6724 | 3.6724 | 4.1368 | 4.1368 | 1.1014 | 1.1014 | H5 | 2.6141 | 1.0987 | 3.4715 | 4.3538 | 4.5278 | 4.5278 | 1.7721 | 1.7721 | 3.5163 | 3.5163 | 5.0094 | 5.0094 | H6 | 2.6141 | 4.3538 | 1.0987 | 3.4715 | 4.5278 | 4.5278 | 5.0094 | 5.0094 | 1.7721 | 1.7721 | 3.5163 | 3.5163 | H7 | 2.6141 | 3.4715 | 4.3538 | 1.0987 | 4.5278 | 4.5278 | 3.5163 | 3.5163 | 5.0094 | 5.0094 | 1.7721 | 1.7721 | H8 | 2.5884 | 1.1014 | 4.1368 | 3.6724 | 1.7721 | 5.0094 | 3.5163 | 1.7573 | 4.2170 | 4.5684 | 4.2170 | 4.5684 | H9 | 2.5884 | 1.1014 | 4.1368 | 3.6724 | 1.7721 | 5.0094 | 3.5163 | 1.7573 | 4.5684 | 4.2170 | 4.5684 | 4.2170 | H10 | 2.5884 | 3.6724 | 1.1014 | 4.1368 | 3.5163 | 1.7721 | 5.0094 | 4.2170 | 4.5684 | 1.7573 | 4.2170 | 4.5684 | H11 | 2.5884 | 3.6724 | 1.1014 | 4.1368 | 3.5163 | 1.7721 | 5.0094 | 4.5684 | 4.2170 | 1.7573 | 4.5684 | 4.2170 | H12 | 2.5884 | 4.1368 | 3.6724 | 1.1014 | 5.0094 | 3.5163 | 1.7721 | 4.2170 | 4.5684 | 4.2170 | 4.5684 | 1.7573 | H13 | 2.5884 | 4.1368 | 3.6724 | 1.1014 | 5.0094 | 3.5163 | 1.7721 | 4.5684 | 4.2170 | 4.5684 | 4.2170 | 1.7573 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.361 | Al1 | C2 | H8 | 111.312 | |
| Al1 | C2 | H9 | 111.312 | Al1 | C3 | H6 | 113.361 | |
| Al1 | C3 | H10 | 111.312 | Al1 | C3 | H11 | 111.312 | |
| Al1 | C4 | H7 | 113.361 | Al1 | C4 | H12 | 111.312 | |
| Al1 | C4 | H13 | 111.312 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.311 | H5 | C2 | H9 | 107.311 | |
| H6 | C3 | H10 | 107.311 | H6 | C3 | H11 | 107.311 | |
| H7 | C4 | H12 | 107.311 | H7 | C4 | H13 | 107.311 | |
| H8 | C2 | H9 | 105.835 | H10 | C3 | H11 | 105.835 | |
| H12 | C4 | H13 | 105.835 |