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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 | -361.301472 |
| Energy at 298.15K | -361.308914 |
| HF Energy | -360.775587 |
| Nuclear repulsion energy | 149.658288 |
| 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' | 3183 | 3025 | 0.00 | |||
| 2 | A' | 3067 | 2915 | 0.00 | |||
| 3 | A' | 1446 | 1374 | 0.00 | |||
| 4 | A' | 1230 | 1169 | 0.00 | |||
| 5 | A' | 594 | 564 | 0.00 | |||
| 6 | A' | 516 | 491 | 0.00 | |||
| 7 | A" | 3155 | 2998 | 29.92 | |||
| 8 | A" | 1453 | 1381 | 3.06 | |||
| 9 | A" | 718 | 683 | 104.90 | |||
| 10 | A" | 187 | 178 | 7.15 | |||
| 11 | A" | 55 | 52 | 0.00 | |||
| 12 | E' | 3183 | 3025 | 18.99 | |||
| 12 | E' | 3183 | 3025 | 18.99 | |||
| 13 | E' | 3066 | 2914 | 8.55 | |||
| 13 | E' | 3066 | 2914 | 8.55 | |||
| 14 | E' | 1444 | 1372 | 0.09 | |||
| 14 | E' | 1444 | 1372 | 0.09 | |||
| 15 | E' | 1226 | 1165 | 28.98 | |||
| 15 | E' | 1226 | 1165 | 28.98 | |||
| 16 | E' | 760 | 722 | 165.54 | |||
| 16 | E' | 760 | 722 | 165.54 | |||
| 17 | E' | 646 | 614 | 11.98 | |||
| 17 | E' | 646 | 614 | 11.98 | |||
| 18 | E' | 165 | 156 | 4.28 | |||
| 18 | E' | 165 | 156 | 4.28 | |||
| 19 | E" | 3155 | 2998 | 0.00 | |||
| 19 | E" | 3155 | 2998 | 0.00 | |||
| 20 | E" | 1449 | 1378 | 0.00 | |||
| 20 | E" | 1449 | 1378 | 0.00 | |||
| 21 | E" | 552 | 525 | 0.00 | |||
| 21 | E" | 552 | 525 | 0.00 | |||
| 22 | E" | 31 | 29 | 0.00 | |||
| 22 | E" | 31 | 29 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16289 | 0.16289 | 0.08533 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.979 | 0.000 |
| C3 | -1.714 | -0.989 | 0.000 |
| C4 | 1.714 | -0.989 | 0.000 |
| H5 | -1.008 | 2.425 | 0.000 |
| H6 | -1.596 | -2.086 | 0.000 |
| H7 | 2.604 | -0.340 | 0.000 |
| H8 | 0.540 | 2.370 | 0.882 |
| H9 | 0.540 | 2.370 | -0.882 |
| H10 | -2.322 | -0.718 | 0.882 |
| H11 | -2.322 | -0.718 | -0.882 |
| H12 | 1.783 | -1.653 | 0.882 |
| H13 | 1.783 | -1.653 | -0.882 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9789 | 1.9789 | 1.9789 | 2.6263 | 2.6263 | 2.6263 | 2.5860 | 2.5860 | 2.5860 | 2.5860 | 2.5860 | 2.5860 | C2 | 1.9789 | 3.4276 | 3.4276 | 1.1024 | 4.3667 | 3.4868 | 1.1058 | 1.1058 | 3.6666 | 3.6666 | 4.1405 | 4.1405 | C3 | 1.9789 | 3.4276 | 3.4276 | 3.4868 | 1.1024 | 4.3667 | 4.1405 | 4.1405 | 1.1058 | 1.1058 | 3.6666 | 3.6666 | C4 | 1.9789 | 3.4276 | 3.4276 | 4.3667 | 3.4868 | 1.1024 | 3.6666 | 3.6666 | 4.1405 | 4.1405 | 1.1058 | 1.1058 | H5 | 2.6263 | 1.1024 | 3.4868 | 4.3667 | 4.5489 | 4.5489 | 1.7825 | 1.7825 | 3.5190 | 3.5190 | 5.0194 | 5.0194 | H6 | 2.6263 | 4.3667 | 1.1024 | 3.4868 | 4.5489 | 4.5489 | 5.0194 | 5.0194 | 1.7825 | 1.7825 | 3.5190 | 3.5190 | H7 | 2.6263 | 3.4868 | 4.3667 | 1.1024 | 4.5489 | 4.5489 | 3.5190 | 3.5190 | 5.0194 | 5.0194 | 1.7825 | 1.7825 | H8 | 2.5860 | 1.1058 | 4.1405 | 3.6666 | 1.7825 | 5.0194 | 3.5190 | 1.7646 | 4.2103 | 4.5651 | 4.2103 | 4.5651 | H9 | 2.5860 | 1.1058 | 4.1405 | 3.6666 | 1.7825 | 5.0194 | 3.5190 | 1.7646 | 4.5651 | 4.2103 | 4.5651 | 4.2103 | H10 | 2.5860 | 3.6666 | 1.1058 | 4.1405 | 3.5190 | 1.7825 | 5.0194 | 4.2103 | 4.5651 | 1.7646 | 4.2103 | 4.5651 | H11 | 2.5860 | 3.6666 | 1.1058 | 4.1405 | 3.5190 | 1.7825 | 5.0194 | 4.5651 | 4.2103 | 1.7646 | 4.5651 | 4.2103 | H12 | 2.5860 | 4.1405 | 3.6666 | 1.1058 | 5.0194 | 3.5190 | 1.7825 | 4.2103 | 4.5651 | 4.2103 | 4.5651 | 1.7646 | H13 | 2.5860 | 4.1405 | 3.6666 | 1.1058 | 5.0194 | 3.5190 | 1.7825 | 4.5651 | 4.2103 | 4.5651 | 4.2103 | 1.7646 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.876 | Al1 | C2 | H8 | 110.719 | |
| Al1 | C2 | H9 | 110.719 | Al1 | C3 | H6 | 113.876 | |
| Al1 | C3 | H10 | 110.719 | Al1 | C3 | H11 | 110.719 | |
| Al1 | C4 | H7 | 113.876 | Al1 | C4 | H12 | 110.719 | |
| Al1 | C4 | H13 | 110.719 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.646 | H5 | C2 | H9 | 107.646 | |
| H6 | C3 | H10 | 107.646 | H6 | C3 | H11 | 107.646 | |
| H7 | C4 | H12 | 107.646 | H7 | C4 | H13 | 107.646 | |
| H8 | C2 | H9 | 105.853 | H10 | C3 | H11 | 105.853 | |
| H12 | C4 | H13 | 105.853 |