| |
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 | -361.326100 |
| Energy at 298.15K | -361.333600 |
| HF Energy | -360.770856 |
| Nuclear repulsion energy | 150.563722 |
| 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' | 3213 | 2990 | 0.00 | |||
| 2 | A' | 3113 | 2897 | 0.00 | |||
| 3 | A' | 1510 | 1405 | 0.00 | |||
| 4 | A' | 1314 | 1223 | 0.00 | |||
| 5 | A' | 619 | 576 | 0.00 | |||
| 6 | A' | 524 | 487 | 0.00 | |||
| 7 | A" | 3189 | 2967 | 55.32 | |||
| 8 | A" | 1517 | 1412 | 2.75 | |||
| 9 | A" | 758 | 705 | 114.36 | |||
| 10 | A" | 187 | 174 | 8.82 | |||
| 11 | A" | 34 | 32 | 0.00 | |||
| 12 | E' | 3214 | 2991 | 31.56 | |||
| 12 | E' | 3214 | 2991 | 31.56 | |||
| 13 | E' | 3112 | 2896 | 10.62 | |||
| 13 | E' | 3112 | 2896 | 10.62 | |||
| 14 | E' | 1510 | 1405 | 0.18 | |||
| 14 | E' | 1510 | 1405 | 0.18 | |||
| 15 | E' | 1310 | 1219 | 28.61 | |||
| 15 | E' | 1310 | 1219 | 28.61 | |||
| 16 | E' | 797 | 742 | 162.38 | |||
| 16 | E' | 797 | 742 | 162.38 | |||
| 17 | E' | 659 | 614 | 13.66 | |||
| 17 | E' | 659 | 614 | 13.66 | |||
| 18 | E' | 170 | 158 | 4.21 | |||
| 18 | E' | 170 | 158 | 4.21 | |||
| 19 | E" | 3189 | 2967 | 0.00 | |||
| 19 | E" | 3189 | 2967 | 0.00 | |||
| 20 | E" | 1514 | 1409 | 0.00 | |||
| 20 | E" | 1514 | 1409 | 0.00 | |||
| 21 | E" | 584 | 544 | 0.00 | |||
| 21 | E" | 584 | 544 | 0.00 | |||
| 22 | E" | 18 | 17 | 0.00 | |||
| 22 | E" | 18 | 17 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16445 | 0.16445 | 0.08609 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.971 | 0.000 |
| C3 | -1.707 | -0.986 | 0.000 |
| C4 | 1.707 | -0.986 | 0.000 |
| H5 | -1.001 | 2.401 | 0.000 |
| H6 | -1.579 | -2.068 | 0.000 |
| H7 | 2.580 | -0.334 | 0.000 |
| H8 | 0.526 | 2.366 | 0.872 |
| H9 | 0.526 | 2.366 | -0.872 |
| H10 | -2.311 | -0.728 | 0.872 |
| H11 | -2.311 | -0.728 | -0.872 |
| H12 | 1.786 | -1.638 | 0.872 |
| H13 | 1.786 | -1.638 | -0.872 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9710 | 1.9710 | 1.9710 | 2.6015 | 2.6015 | 2.6015 | 2.5754 | 2.5754 | 2.5754 | 2.5754 | 2.5754 | 2.5754 | C2 | 1.9710 | 3.4139 | 3.4139 | 1.0896 | 4.3363 | 3.4595 | 1.0920 | 1.0920 | 3.6587 | 3.6587 | 4.1200 | 4.1200 | C3 | 1.9710 | 3.4139 | 3.4139 | 3.4595 | 1.0896 | 4.3363 | 4.1200 | 4.1200 | 1.0920 | 1.0920 | 3.6587 | 3.6587 | C4 | 1.9710 | 3.4139 | 3.4139 | 4.3363 | 3.4595 | 1.0896 | 3.6587 | 3.6587 | 4.1200 | 4.1200 | 1.0920 | 1.0920 | H5 | 2.6015 | 1.0896 | 3.4595 | 4.3363 | 4.5060 | 4.5060 | 1.7585 | 1.7585 | 3.5025 | 3.5025 | 4.9842 | 4.9842 | H6 | 2.6015 | 4.3363 | 1.0896 | 3.4595 | 4.5060 | 4.5060 | 4.9842 | 4.9842 | 1.7585 | 1.7585 | 3.5025 | 3.5025 | H7 | 2.6015 | 3.4595 | 4.3363 | 1.0896 | 4.5060 | 4.5060 | 3.5025 | 3.5025 | 4.9842 | 4.9842 | 1.7585 | 1.7585 | H8 | 2.5754 | 1.0920 | 4.1200 | 3.6587 | 1.7585 | 4.9842 | 3.5025 | 1.7443 | 4.1972 | 4.5453 | 4.1972 | 4.5453 | H9 | 2.5754 | 1.0920 | 4.1200 | 3.6587 | 1.7585 | 4.9842 | 3.5025 | 1.7443 | 4.5453 | 4.1972 | 4.5453 | 4.1972 | H10 | 2.5754 | 3.6587 | 1.0920 | 4.1200 | 3.5025 | 1.7585 | 4.9842 | 4.1972 | 4.5453 | 1.7443 | 4.1972 | 4.5453 | H11 | 2.5754 | 3.6587 | 1.0920 | 4.1200 | 3.5025 | 1.7585 | 4.9842 | 4.5453 | 4.1972 | 1.7443 | 4.5453 | 4.1972 | H12 | 2.5754 | 4.1200 | 3.6587 | 1.0920 | 4.9842 | 3.5025 | 1.7585 | 4.1972 | 4.5453 | 4.1972 | 4.5453 | 1.7443 | H13 | 2.5754 | 4.1200 | 3.6587 | 1.0920 | 4.9842 | 3.5025 | 1.7585 | 4.5453 | 4.1972 | 4.5453 | 4.1972 | 1.7443 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.255 | Al1 | C2 | H8 | 111.182 | |
| Al1 | C2 | H9 | 111.182 | Al1 | C3 | H6 | 113.255 | |
| Al1 | C3 | H10 | 111.182 | Al1 | C3 | H11 | 111.182 | |
| Al1 | C4 | H7 | 113.255 | Al1 | C4 | H12 | 111.182 | |
| Al1 | C4 | H13 | 111.182 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.428 | H5 | C2 | H9 | 107.428 | |
| H6 | C3 | H10 | 107.428 | H6 | C3 | H11 | 107.428 | |
| H7 | C4 | H12 | 107.428 | H7 | C4 | H13 | 107.428 | |
| H8 | C2 | H9 | 106.001 | H10 | C3 | H11 | 106.001 | |
| H12 | C4 | H13 | 106.001 |