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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 | -361.187156 |
| Energy at 298.15K | -361.194741 |
| HF Energy | -360.754590 |
| Nuclear repulsion energy | 150.503456 |
| 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' | 3210 | 2965 | 0.00 | |||
| 2 | A' | 3119 | 2881 | 0.00 | |||
| 3 | A' | 1543 | 1425 | 0.00 | |||
| 4 | A' | 1351 | 1248 | 0.00 | |||
| 5 | A' | 632 | 584 | 0.00 | |||
| 6 | A' | 530 | 490 | 0.00 | |||
| 7 | A" | 3185 | 2942 | 56.44 | |||
| 8 | A" | 1546 | 1428 | 6.36 | |||
| 9 | A" | 778 | 719 | 128.29 | |||
| 10 | A" | 192 | 177 | 9.51 | |||
| 11 | A" | 39 | 36 | 0.01 | |||
| 12 | E' | 3210 | 2965 | 31.01 | |||
| 12 | E' | 3210 | 2965 | 31.01 | |||
| 13 | E' | 3116 | 2878 | 10.74 | |||
| 13 | E' | 3116 | 2878 | 10.74 | |||
| 14 | E' | 1542 | 1424 | 1.06 | |||
| 14 | E' | 1542 | 1424 | 1.06 | |||
| 15 | E' | 1347 | 1244 | 43.86 | |||
| 15 | E' | 1347 | 1244 | 43.86 | |||
| 16 | E' | 813 | 751 | 170.66 | |||
| 16 | E' | 813 | 751 | 170.66 | |||
| 17 | E' | 667 | 616 | 14.77 | |||
| 17 | E' | 667 | 616 | 14.77 | |||
| 18 | E' | 173 | 160 | 4.30 | |||
| 18 | E' | 173 | 160 | 4.30 | |||
| 19 | E" | 3184 | 2941 | 0.00 | |||
| 19 | E" | 3184 | 2941 | 0.00 | |||
| 20 | E" | 1545 | 1427 | 0.00 | |||
| 20 | E" | 1545 | 1427 | 0.00 | |||
| 21 | E" | 603 | 557 | 0.00 | |||
| 21 | E" | 603 | 557 | 0.00 | |||
| 22 | E" | 22 | 20 | 0.00 | |||
| 22 | E" | 22 | 20 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16442 | 0.16442 | 0.08608 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.970 | 0.000 |
| C3 | -1.706 | -0.985 | 0.000 |
| C4 | 1.706 | -0.985 | 0.000 |
| H5 | -1.002 | 2.403 | 0.000 |
| H6 | -1.580 | -2.069 | 0.000 |
| H7 | 2.582 | -0.334 | 0.000 |
| H8 | 0.526 | 2.368 | 0.873 |
| H9 | 0.526 | 2.368 | -0.873 |
| H10 | -2.314 | -0.729 | 0.873 |
| H11 | -2.314 | -0.729 | -0.873 |
| H12 | 1.788 | -1.640 | 0.873 |
| H13 | 1.788 | -1.640 | -0.873 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9704 | 1.9704 | 1.9704 | 2.6034 | 2.6034 | 2.6034 | 2.5782 | 2.5782 | 2.5782 | 2.5782 | 2.5782 | 2.5782 | C2 | 1.9704 | 3.4128 | 3.4128 | 1.0914 | 4.3375 | 3.4604 | 1.0941 | 1.0941 | 3.6606 | 3.6606 | 4.1219 | 4.1219 | C3 | 1.9704 | 3.4128 | 3.4128 | 3.4604 | 1.0914 | 4.3375 | 4.1219 | 4.1219 | 1.0941 | 1.0941 | 3.6606 | 3.6606 | C4 | 1.9704 | 3.4128 | 3.4128 | 4.3375 | 3.4604 | 1.0914 | 3.6606 | 3.6606 | 4.1219 | 4.1219 | 1.0941 | 1.0941 | H5 | 2.6034 | 1.0914 | 3.4604 | 4.3375 | 4.5092 | 4.5092 | 1.7602 | 1.7602 | 3.5055 | 3.5055 | 4.9887 | 4.9887 | H6 | 2.6034 | 4.3375 | 1.0914 | 3.4604 | 4.5092 | 4.5092 | 4.9887 | 4.9887 | 1.7602 | 1.7602 | 3.5055 | 3.5055 | H7 | 2.6034 | 3.4604 | 4.3375 | 1.0914 | 4.5092 | 4.5092 | 3.5055 | 3.5055 | 4.9887 | 4.9887 | 1.7602 | 1.7602 | H8 | 2.5782 | 1.0941 | 4.1219 | 3.6606 | 1.7602 | 4.9887 | 3.5055 | 1.7460 | 4.2017 | 4.5500 | 4.2017 | 4.5500 | H9 | 2.5782 | 1.0941 | 4.1219 | 3.6606 | 1.7602 | 4.9887 | 3.5055 | 1.7460 | 4.5500 | 4.2017 | 4.5500 | 4.2017 | H10 | 2.5782 | 3.6606 | 1.0941 | 4.1219 | 3.5055 | 1.7602 | 4.9887 | 4.2017 | 4.5500 | 1.7460 | 4.2017 | 4.5500 | H11 | 2.5782 | 3.6606 | 1.0941 | 4.1219 | 3.5055 | 1.7602 | 4.9887 | 4.5500 | 4.2017 | 1.7460 | 4.5500 | 4.2017 | H12 | 2.5782 | 4.1219 | 3.6606 | 1.0941 | 4.9887 | 3.5055 | 1.7602 | 4.2017 | 4.5500 | 4.2017 | 4.5500 | 1.7460 | H13 | 2.5782 | 4.1219 | 3.6606 | 1.0941 | 4.9887 | 3.5055 | 1.7602 | 4.5500 | 4.2017 | 4.5500 | 4.2017 | 1.7460 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.342 | Al1 | C2 | H8 | 111.321 | |
| Al1 | C2 | H9 | 111.321 | Al1 | C3 | H6 | 113.342 | |
| Al1 | C3 | H10 | 111.321 | Al1 | C3 | H11 | 111.321 | |
| Al1 | C4 | H7 | 113.342 | Al1 | C4 | H12 | 111.321 | |
| Al1 | C4 | H13 | 111.321 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.298 | H5 | C2 | H9 | 107.298 | |
| H6 | C3 | H10 | 107.298 | H6 | C3 | H11 | 107.298 | |
| H7 | C4 | H12 | 107.298 | H7 | C4 | H13 | 107.298 | |
| H8 | C2 | H9 | 105.863 | H10 | C3 | H11 | 105.863 | |
| H12 | C4 | H13 | 105.863 |