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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 | -361.031057 |
| Energy at 298.15K | -361.038797 |
| HF Energy | -360.722568 |
| Nuclear repulsion energy | 148.640192 |
| 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' | 3105 | 2997 | 0.00 | |||
| 2 | A' | 2992 | 2888 | 0.00 | |||
| 3 | A' | 1497 | 1445 | 0.00 | |||
| 4 | A' | 1340 | 1294 | 0.00 | |||
| 5 | A' | 680 | 656 | 0.00 | |||
| 6 | A' | 515 | 497 | 0.00 | |||
| 7 | A" | 3079 | 2972 | 67.89 | |||
| 8 | A" | 1489 | 1437 | 14.72 | |||
| 9 | A" | 813 | 785 | 128.08 | |||
| 10 | A" | 186 | 179 | 11.66 | |||
| 11 | A" | 57 | 55 | 0.01 | |||
| 12 | E' | 3106 | 2998 | 41.39 | |||
| 12 | E' | 3106 | 2998 | 41.39 | |||
| 13 | E' | 2991 | 2888 | 28.93 | |||
| 13 | E' | 2991 | 2888 | 28.93 | |||
| 14 | E' | 1495 | 1443 | 3.79 | |||
| 14 | E' | 1495 | 1443 | 3.79 | |||
| 15 | E' | 1334 | 1287 | 62.36 | |||
| 15 | E' | 1334 | 1287 | 62.36 | |||
| 16 | E' | 841 | 812 | 167.05 | |||
| 16 | E' | 841 | 812 | 167.05 | |||
| 17 | E' | 658 | 635 | 25.48 | |||
| 17 | E' | 658 | 635 | 25.48 | |||
| 18 | E' | 170 | 164 | 5.97 | |||
| 18 | E' | 170 | 164 | 5.97 | |||
| 19 | E" | 3079 | 2972 | 0.00 | |||
| 19 | E" | 3079 | 2972 | 0.00 | |||
| 20 | E" | 1488 | 1436 | 0.00 | |||
| 20 | E" | 1488 | 1436 | 0.00 | |||
| 21 | E" | 649 | 626 | 0.00 | |||
| 21 | E" | 649 | 626 | 0.00 | |||
| 22 | E" | 37 | 36 | 0.00 | |||
| 22 | E" | 37 | 36 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16048 | 0.16048 | 0.08405 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.994 | 0.000 |
| C3 | -1.727 | -0.997 | 0.000 |
| C4 | 1.727 | -0.997 | 0.000 |
| H5 | -1.023 | 2.416 | 0.000 |
| H6 | -1.581 | -2.094 | 0.000 |
| H7 | 2.604 | -0.322 | 0.000 |
| H8 | 0.528 | 2.401 | 0.887 |
| H9 | 0.528 | 2.401 | -0.887 |
| H10 | -2.344 | -0.743 | 0.887 |
| H11 | -2.344 | -0.743 | -0.887 |
| H12 | 1.816 | -1.658 | 0.887 |
| H13 | 1.816 | -1.658 | -0.887 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9944 | 1.9944 | 1.9944 | 2.6241 | 2.6241 | 2.6241 | 2.6140 | 2.6140 | 2.6140 | 2.6140 | 2.6140 | 2.6140 | C2 | 1.9944 | 3.4544 | 3.4544 | 1.1068 | 4.3837 | 3.4854 | 1.1099 | 1.1099 | 3.7115 | 3.7115 | 4.1742 | 4.1742 | C3 | 1.9944 | 3.4544 | 3.4544 | 3.4854 | 1.1068 | 4.3837 | 4.1742 | 4.1742 | 1.1099 | 1.1099 | 3.7115 | 3.7115 | C4 | 1.9944 | 3.4544 | 3.4544 | 4.3837 | 3.4854 | 1.1068 | 3.7115 | 3.7115 | 4.1742 | 4.1742 | 1.1099 | 1.1099 | H5 | 2.6241 | 1.1068 | 3.4854 | 4.3837 | 4.5450 | 4.5450 | 1.7872 | 1.7872 | 3.5377 | 3.5377 | 5.0445 | 5.0445 | H6 | 2.6241 | 4.3837 | 1.1068 | 3.4854 | 4.5450 | 4.5450 | 5.0445 | 5.0445 | 1.7872 | 1.7872 | 3.5377 | 3.5377 | H7 | 2.6241 | 3.4854 | 4.3837 | 1.1068 | 4.5450 | 4.5450 | 3.5377 | 3.5377 | 5.0445 | 5.0445 | 1.7872 | 1.7872 | H8 | 2.6140 | 1.1099 | 4.1742 | 3.7115 | 1.7872 | 5.0445 | 3.5377 | 1.7748 | 4.2586 | 4.6136 | 4.2586 | 4.6136 | H9 | 2.6140 | 1.1099 | 4.1742 | 3.7115 | 1.7872 | 5.0445 | 3.5377 | 1.7748 | 4.6136 | 4.2586 | 4.6136 | 4.2586 | H10 | 2.6140 | 3.7115 | 1.1099 | 4.1742 | 3.5377 | 1.7872 | 5.0445 | 4.2586 | 4.6136 | 1.7748 | 4.2586 | 4.6136 | H11 | 2.6140 | 3.7115 | 1.1099 | 4.1742 | 3.5377 | 1.7872 | 5.0445 | 4.6136 | 4.2586 | 1.7748 | 4.6136 | 4.2586 | H12 | 2.6140 | 4.1742 | 3.7115 | 1.1099 | 5.0445 | 3.5377 | 1.7872 | 4.2586 | 4.6136 | 4.2586 | 4.6136 | 1.7748 | H13 | 2.6140 | 4.1742 | 3.7115 | 1.1099 | 5.0445 | 3.5377 | 1.7872 | 4.6136 | 4.2586 | 4.6136 | 4.2586 | 1.7748 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 112.412 | Al1 | C2 | H8 | 111.508 | |
| Al1 | C2 | H9 | 111.508 | Al1 | C3 | H6 | 112.412 | |
| Al1 | C3 | H10 | 111.508 | Al1 | C3 | H11 | 111.508 | |
| Al1 | C4 | H7 | 112.412 | Al1 | C4 | H12 | 111.508 | |
| Al1 | C4 | H13 | 111.508 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.462 | H5 | C2 | H9 | 107.462 | |
| H6 | C3 | H10 | 107.462 | H6 | C3 | H11 | 107.462 | |
| H7 | C4 | H12 | 107.462 | H7 | C4 | H13 | 107.462 | |
| H8 | C2 | H9 | 106.165 | H10 | C3 | H11 | 106.165 | |
| H12 | C4 | H13 | 106.165 |