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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 | -361.456468 |
| Energy at 298.15K | -361.464002 |
| HF Energy | -360.794210 |
| Nuclear repulsion energy | 150.736421 |
| 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' | 3159 | 2992 | 0.00 | |||
| 2 | A' | 3057 | 2895 | 0.00 | |||
| 3 | A' | 1503 | 1424 | 0.00 | |||
| 4 | A' | 1298 | 1229 | 0.00 | |||
| 5 | A' | 615 | 583 | 0.00 | |||
| 6 | A' | 530 | 502 | 0.00 | |||
| 7 | A" | 3133 | 2967 | 37.31 | |||
| 8 | A" | 1501 | 1422 | 14.74 | |||
| 9 | A" | 751 | 712 | 114.81 | |||
| 10 | A" | 189 | 179 | 9.06 | |||
| 11 | A" | 40 | 38 | 0.00 | |||
| 12 | E' | 3159 | 2992 | 23.42 | |||
| 12 | E' | 3159 | 2992 | 23.42 | |||
| 13 | E' | 3056 | 2895 | 9.87 | |||
| 13 | E' | 3056 | 2895 | 9.87 | |||
| 14 | E' | 1500 | 1421 | 2.97 | |||
| 14 | E' | 1500 | 1421 | 2.97 | |||
| 15 | E' | 1294 | 1226 | 61.29 | |||
| 15 | E' | 1294 | 1226 | 61.29 | |||
| 16 | E' | 792 | 750 | 166.23 | |||
| 16 | E' | 792 | 750 | 166.23 | |||
| 17 | E' | 663 | 628 | 12.93 | |||
| 17 | E' | 663 | 628 | 12.93 | |||
| 18 | E' | 167 | 158 | 4.71 | |||
| 18 | E' | 167 | 158 | 4.71 | |||
| 19 | E" | 3134 | 2968 | 0.00 | |||
| 19 | E" | 3134 | 2968 | 0.00 | |||
| 20 | E" | 1500 | 1421 | 0.00 | |||
| 20 | E" | 1500 | 1421 | 0.00 | |||
| 21 | E" | 580 | 550 | 0.00 | |||
| 21 | E" | 580 | 550 | 0.00 | |||
| 22 | E" | 28 | 27 | 0.00 | |||
| 22 | E" | 28 | 27 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16514 | 0.16514 | 0.08647 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.965 | 0.000 |
| C3 | -1.702 | -0.982 | 0.000 |
| C4 | 1.702 | -0.982 | 0.000 |
| H5 | -1.003 | 2.399 | 0.000 |
| H6 | -1.576 | -2.068 | 0.000 |
| H7 | 2.579 | -0.331 | 0.000 |
| H8 | 0.528 | 2.366 | 0.873 |
| H9 | 0.528 | 2.366 | -0.873 |
| H10 | -2.312 | -0.726 | 0.873 |
| H11 | -2.312 | -0.726 | -0.873 |
| H12 | 1.785 | -1.640 | 0.873 |
| H13 | 1.785 | -1.640 | -0.873 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9649 | 1.9649 | 1.9649 | 2.6002 | 2.6002 | 2.6002 | 2.5761 | 2.5761 | 2.5761 | 2.5761 | 2.5761 | 2.5761 | C2 | 1.9649 | 3.4032 | 3.4032 | 1.0930 | 4.3300 | 3.4528 | 1.0958 | 1.0958 | 3.6536 | 3.6536 | 4.1159 | 4.1159 | C3 | 1.9649 | 3.4032 | 3.4032 | 3.4528 | 1.0930 | 4.3300 | 4.1159 | 4.1159 | 1.0958 | 1.0958 | 3.6536 | 3.6536 | C4 | 1.9649 | 3.4032 | 3.4032 | 4.3300 | 3.4528 | 1.0930 | 3.6536 | 3.6536 | 4.1159 | 4.1159 | 1.0958 | 1.0958 | H5 | 2.6002 | 1.0930 | 3.4528 | 4.3300 | 4.5037 | 4.5037 | 1.7625 | 1.7625 | 3.4986 | 3.4986 | 4.9845 | 4.9845 | H6 | 2.6002 | 4.3300 | 1.0930 | 3.4528 | 4.5037 | 4.5037 | 4.9845 | 4.9845 | 1.7625 | 1.7625 | 3.4986 | 3.4986 | H7 | 2.6002 | 3.4528 | 4.3300 | 1.0930 | 4.5037 | 4.5037 | 3.4986 | 3.4986 | 4.9845 | 4.9845 | 1.7625 | 1.7625 | H8 | 2.5761 | 1.0958 | 4.1159 | 3.6536 | 1.7625 | 4.9845 | 3.4986 | 1.7457 | 4.1980 | 4.5465 | 4.1980 | 4.5465 | H9 | 2.5761 | 1.0958 | 4.1159 | 3.6536 | 1.7625 | 4.9845 | 3.4986 | 1.7457 | 4.5465 | 4.1980 | 4.5465 | 4.1980 | H10 | 2.5761 | 3.6536 | 1.0958 | 4.1159 | 3.4986 | 1.7625 | 4.9845 | 4.1980 | 4.5465 | 1.7457 | 4.1980 | 4.5465 | H11 | 2.5761 | 3.6536 | 1.0958 | 4.1159 | 3.4986 | 1.7625 | 4.9845 | 4.5465 | 4.1980 | 1.7457 | 4.5465 | 4.1980 | H12 | 2.5761 | 4.1159 | 3.6536 | 1.0958 | 4.9845 | 3.4986 | 1.7625 | 4.1980 | 4.5465 | 4.1980 | 4.5465 | 1.7457 | H13 | 2.5761 | 4.1159 | 3.6536 | 1.0958 | 4.9845 | 3.4986 | 1.7625 | 4.5465 | 4.1980 | 4.5465 | 4.1980 | 1.7457 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.400 | Al1 | C2 | H8 | 111.447 | |
| Al1 | C2 | H9 | 111.447 | Al1 | C3 | H6 | 113.400 | |
| Al1 | C3 | H10 | 111.447 | Al1 | C3 | H11 | 111.447 | |
| Al1 | C4 | H7 | 113.400 | Al1 | C4 | H12 | 111.447 | |
| Al1 | C4 | H13 | 111.447 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.261 | H5 | C2 | H9 | 107.261 | |
| H6 | C3 | H10 | 107.261 | H6 | C3 | H11 | 107.261 | |
| H7 | C4 | H12 | 107.261 | H7 | C4 | H13 | 107.261 | |
| H8 | C2 | H9 | 105.595 | H10 | C3 | H11 | 105.595 | |
| H12 | C4 | H13 | 105.595 |