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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 | -361.527844 |
| Energy at 298.15K | -361.535255 |
| HF Energy | -360.809658 |
| Nuclear repulsion energy | 150.835626 |
| 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' | 3167 | 3004 | 0.00 | |||
| 2 | A' | 3062 | 2905 | 0.00 | |||
| 3 | A' | 1466 | 1391 | 0.00 | |||
| 4 | A' | 1259 | 1194 | 0.00 | |||
| 5 | A' | 602 | 571 | 0.00 | |||
| 6 | A' | 529 | 501 | 0.00 | |||
| 7 | A" | 3141 | 2980 | 37.80 | |||
| 8 | A" | 1467 | 1391 | 7.25 | |||
| 9 | A" | 727 | 690 | 99.04 | |||
| 10 | A" | 186 | 177 | 9.86 | |||
| 11 | A" | 26 | 24 | 0.01 | |||
| 12 | E' | 3167 | 3004 | 23.68 | |||
| 12 | E' | 3167 | 3004 | 23.68 | |||
| 13 | E' | 3062 | 2904 | 9.61 | |||
| 13 | E' | 3062 | 2904 | 9.61 | |||
| 14 | E' | 1464 | 1389 | 0.92 | |||
| 14 | E' | 1464 | 1389 | 0.92 | |||
| 15 | E' | 1256 | 1191 | 46.55 | |||
| 15 | E' | 1256 | 1191 | 46.55 | |||
| 16 | E' | 776 | 736 | 160.58 | |||
| 16 | E' | 776 | 736 | 160.58 | |||
| 17 | E' | 659 | 625 | 10.55 | |||
| 17 | E' | 659 | 625 | 10.55 | |||
| 18 | E' | 165 | 157 | 5.16 | |||
| 18 | E' | 165 | 157 | 5.16 | |||
| 19 | E" | 3142 | 2980 | 0.00 | |||
| 19 | E" | 3142 | 2980 | 0.00 | |||
| 20 | E" | 1465 | 1390 | 0.00 | |||
| 20 | E" | 1465 | 1390 | 0.00 | |||
| 21 | E" | 560 | 531 | 0.00 | |||
| 21 | E" | 560 | 531 | 0.00 | |||
| 22 | E" | 21 | 20 | 0.00 | |||
| 22 | E" | 21 | 20 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16544 | 0.16544 | 0.08666 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.964 | 0.000 |
| C3 | -1.700 | -0.982 | 0.000 |
| C4 | 1.700 | -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 | 0.531 | 2.357 | 0.875 |
| H9 | 0.531 | 2.357 | -0.875 |
| H10 | -2.306 | -0.719 | 0.875 |
| H11 | -2.306 | -0.719 | -0.875 |
| H12 | 1.776 | -1.638 | 0.875 |
| H13 | 1.776 | -1.638 | -0.875 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9635 | 1.9635 | 1.9635 | 2.6003 | 2.6003 | 2.6003 | 2.5694 | 2.5694 | 2.5694 | 2.5694 | 2.5694 | 2.5694 | C2 | 1.9635 | 3.4010 | 3.4010 | 1.0937 | 4.3290 | 3.4519 | 1.0966 | 1.0966 | 3.6441 | 3.6441 | 4.1098 | 4.1098 | C3 | 1.9635 | 3.4010 | 3.4010 | 3.4519 | 1.0937 | 4.3290 | 4.1098 | 4.1098 | 1.0966 | 1.0966 | 3.6441 | 3.6441 | C4 | 1.9635 | 3.4010 | 3.4010 | 4.3290 | 3.4519 | 1.0937 | 3.6441 | 3.6441 | 4.1098 | 4.1098 | 1.0966 | 1.0966 | H5 | 2.6003 | 1.0937 | 3.4519 | 4.3290 | 4.5039 | 4.5039 | 1.7668 | 1.7668 | 3.4905 | 3.4905 | 4.9786 | 4.9786 | H6 | 2.6003 | 4.3290 | 1.0937 | 3.4519 | 4.5039 | 4.5039 | 4.9786 | 4.9786 | 1.7668 | 1.7668 | 3.4905 | 3.4905 | H7 | 2.6003 | 3.4519 | 4.3290 | 1.0937 | 4.5039 | 4.5039 | 3.4905 | 3.4905 | 4.9786 | 4.9786 | 1.7668 | 1.7668 | H8 | 2.5694 | 1.0966 | 4.1098 | 3.6441 | 1.7668 | 4.9786 | 3.4905 | 1.7504 | 4.1843 | 4.5356 | 4.1843 | 4.5356 | H9 | 2.5694 | 1.0966 | 4.1098 | 3.6441 | 1.7668 | 4.9786 | 3.4905 | 1.7504 | 4.5356 | 4.1843 | 4.5356 | 4.1843 | H10 | 2.5694 | 3.6441 | 1.0966 | 4.1098 | 3.4905 | 1.7668 | 4.9786 | 4.1843 | 4.5356 | 1.7504 | 4.1843 | 4.5356 | H11 | 2.5694 | 3.6441 | 1.0966 | 4.1098 | 3.4905 | 1.7668 | 4.9786 | 4.5356 | 4.1843 | 1.7504 | 4.5356 | 4.1843 | H12 | 2.5694 | 4.1098 | 3.6441 | 1.0966 | 4.9786 | 3.4905 | 1.7668 | 4.1843 | 4.5356 | 4.1843 | 4.5356 | 1.7504 | H13 | 2.5694 | 4.1098 | 3.6441 | 1.0966 | 4.9786 | 3.4905 | 1.7668 | 4.5356 | 4.1843 | 4.5356 | 4.1843 | 1.7504 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.462 | Al1 | C2 | H8 | 111.011 | |
| Al1 | C2 | H9 | 111.011 | Al1 | C3 | H6 | 113.462 | |
| Al1 | C3 | H10 | 111.011 | Al1 | C3 | H11 | 111.011 | |
| Al1 | C4 | H7 | 113.463 | Al1 | C4 | H12 | 111.011 | |
| Al1 | C4 | H13 | 111.011 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.541 | H5 | C2 | H9 | 107.541 | |
| H6 | C3 | H10 | 107.541 | H6 | C3 | H11 | 107.541 | |
| H7 | C4 | H12 | 107.541 | H7 | C4 | H13 | 107.541 | |
| H8 | C2 | H9 | 105.906 | H10 | C3 | H11 | 105.906 | |
| H12 | C4 | H13 | 105.906 |