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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 | -361.314518 |
| Energy at 298.15K | -361.322073 |
| HF Energy | -360.774301 |
| Nuclear repulsion energy | 150.765021 |
| 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' | 3214 | 3018 | 0.00 | |||
| 2 | A' | 3099 | 2911 | 0.00 | |||
| 3 | A' | 1493 | 1402 | 0.00 | |||
| 4 | A' | 1284 | 1206 | 0.00 | |||
| 5 | A' | 611 | 574 | 0.00 | |||
| 6 | A' | 524 | 492 | 0.00 | |||
| 7 | A" | 3188 | 2994 | 41.79 | |||
| 8 | A" | 1492 | 1401 | 10.66 | |||
| 9 | A" | 739 | 694 | 92.20 | |||
| 10 | A" | 187 | 175 | 10.11 | |||
| 11 | A" | 55 | 52 | 0.06 | |||
| 12 | E' | 3214 | 3018 | 26.00 | |||
| 12 | E' | 3214 | 3018 | 26.00 | |||
| 13 | E' | 3099 | 2910 | 16.45 | |||
| 13 | E' | 3099 | 2910 | 16.45 | |||
| 14 | E' | 1490 | 1399 | 1.66 | |||
| 14 | E' | 1490 | 1399 | 1.66 | |||
| 15 | E' | 1281 | 1203 | 50.79 | |||
| 15 | E' | 1281 | 1203 | 50.79 | |||
| 16 | E' | 786 | 738 | 153.02 | |||
| 16 | E' | 786 | 738 | 153.02 | |||
| 17 | E' | 658 | 618 | 16.74 | |||
| 17 | E' | 658 | 618 | 16.74 | |||
| 18 | E' | 168 | 158 | 5.86 | |||
| 18 | E' | 168 | 158 | 5.86 | |||
| 19 | E" | 3189 | 2995 | 0.00 | |||
| 19 | E" | 3189 | 2995 | 0.00 | |||
| 20 | E" | 1491 | 1400 | 0.00 | |||
| 20 | E" | 1491 | 1400 | 0.00 | |||
| 21 | E" | 568 | 534 | 0.00 | |||
| 21 | E" | 568 | 534 | 0.00 | |||
| 22 | E" | 37 | 34 | 0.00 | |||
| 22 | E" | 37 | 34 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16499 | 0.16499 | 0.08639 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.968 | 0.000 |
| C3 | -1.704 | -0.984 | 0.000 |
| C4 | 1.704 | -0.984 | 0.000 |
| H5 | -1.001 | 2.397 | 0.000 |
| H6 | -1.575 | -2.066 | 0.000 |
| H7 | 2.577 | -0.331 | 0.000 |
| H8 | 0.529 | 2.357 | 0.873 |
| H9 | 0.529 | 2.357 | -0.873 |
| H10 | -2.306 | -0.721 | 0.873 |
| H11 | -2.306 | -0.721 | -0.873 |
| H12 | 1.777 | -1.637 | 0.873 |
| H13 | 1.777 | -1.637 | -0.873 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9680 | 1.9680 | 1.9680 | 2.5981 | 2.5981 | 2.5981 | 2.5688 | 2.5688 | 2.5688 | 2.5688 | 2.5688 | 2.5688 | C2 | 1.9680 | 3.4086 | 3.4086 | 1.0895 | 4.3306 | 3.4536 | 1.0923 | 1.0923 | 3.6482 | 3.6482 | 4.1126 | 4.1126 | C3 | 1.9680 | 3.4086 | 3.4086 | 3.4536 | 1.0895 | 4.3306 | 4.1126 | 4.1126 | 1.0923 | 1.0923 | 3.6482 | 3.6482 | C4 | 1.9680 | 3.4086 | 3.4086 | 4.3306 | 3.4536 | 1.0895 | 3.6482 | 3.6482 | 4.1126 | 4.1126 | 1.0923 | 1.0923 | H5 | 2.5981 | 1.0895 | 3.4536 | 4.3306 | 4.5000 | 4.5000 | 1.7619 | 1.7619 | 3.4911 | 3.4911 | 4.9754 | 4.9754 | H6 | 2.5981 | 4.3306 | 1.0895 | 3.4536 | 4.5000 | 4.5000 | 4.9754 | 4.9754 | 1.7619 | 1.7619 | 3.4911 | 3.4911 | H7 | 2.5981 | 3.4536 | 4.3306 | 1.0895 | 4.5000 | 4.5000 | 3.4911 | 3.4911 | 4.9754 | 4.9754 | 1.7619 | 1.7619 | H8 | 2.5688 | 1.0923 | 4.1126 | 3.6482 | 1.7619 | 4.9754 | 3.4911 | 1.7458 | 4.1846 | 4.5342 | 4.1846 | 4.5342 | H9 | 2.5688 | 1.0923 | 4.1126 | 3.6482 | 1.7619 | 4.9754 | 3.4911 | 1.7458 | 4.5342 | 4.1846 | 4.5342 | 4.1846 | H10 | 2.5688 | 3.6482 | 1.0923 | 4.1126 | 3.4911 | 1.7619 | 4.9754 | 4.1846 | 4.5342 | 1.7458 | 4.1846 | 4.5342 | H11 | 2.5688 | 3.6482 | 1.0923 | 4.1126 | 3.4911 | 1.7619 | 4.9754 | 4.5342 | 4.1846 | 1.7458 | 4.5342 | 4.1846 | H12 | 2.5688 | 4.1126 | 3.6482 | 1.0923 | 4.9754 | 3.4911 | 1.7619 | 4.1846 | 4.5342 | 4.1846 | 4.5342 | 1.7458 | H13 | 2.5688 | 4.1126 | 3.6482 | 1.0923 | 4.9754 | 3.4911 | 1.7619 | 4.5342 | 4.1846 | 4.5342 | 4.1846 | 1.7458 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.209 | Al1 | C2 | H8 | 110.889 | |
| Al1 | C2 | H9 | 110.889 | Al1 | C3 | H6 | 113.209 | |
| Al1 | C3 | H10 | 110.889 | Al1 | C3 | H11 | 110.889 | |
| Al1 | C4 | H7 | 113.209 | Al1 | C4 | H12 | 110.889 | |
| Al1 | C4 | H13 | 110.889 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.714 | H5 | C2 | H9 | 107.714 | |
| H6 | C3 | H10 | 107.714 | H6 | C3 | H11 | 107.714 | |
| H7 | C4 | H12 | 107.714 | H7 | C4 | H13 | 107.714 | |
| H8 | C2 | H9 | 106.100 | H10 | C3 | H11 | 106.100 | |
| H12 | C4 | H13 | 106.100 |