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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 | -361.453560 |
| Energy at 298.15K | -361.460943 |
| HF Energy | -360.830103 |
| Nuclear repulsion energy | 150.950688 |
| 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' | 3164 | 3011 | 0.00 | |||
| 2 | A' | 3057 | 2909 | 0.00 | |||
| 3 | A' | 1458 | 1388 | 0.00 | |||
| 4 | A' | 1228 | 1168 | 0.00 | |||
| 5 | A' | 584 | 556 | 0.00 | |||
| 6 | A' | 524 | 498 | 0.00 | |||
| 7 | A" | 3136 | 2984 | 28.01 | |||
| 8 | A" | 1465 | 1394 | 3.22 | |||
| 9 | A" | 709 | 675 | 91.36 | |||
| 10 | A" | 183 | 174 | 9.06 | |||
| 11 | A" | 50 | 47 | 0.04 | |||
| 12 | E' | 3164 | 3011 | 18.00 | |||
| 12 | E' | 3164 | 3011 | 18.00 | |||
| 13 | E' | 3057 | 2909 | 7.19 | |||
| 13 | E' | 3057 | 2909 | 7.19 | |||
| 14 | E' | 1457 | 1387 | 0.31 | |||
| 14 | E' | 1457 | 1387 | 0.31 | |||
| 15 | E' | 1225 | 1166 | 41.56 | |||
| 15 | E' | 1225 | 1166 | 41.56 | |||
| 16 | E' | 756 | 719 | 162.03 | |||
| 16 | E' | 756 | 719 | 162.03 | |||
| 17 | E' | 647 | 616 | 9.42 | |||
| 17 | E' | 647 | 616 | 9.42 | |||
| 18 | E' | 163 | 155 | 5.03 | |||
| 18 | E' | 163 | 155 | 5.03 | |||
| 19 | E" | 3137 | 2984 | 0.00 | |||
| 19 | E" | 3137 | 2984 | 0.00 | |||
| 20 | E" | 1462 | 1391 | 0.00 | |||
| 20 | E" | 1462 | 1391 | 0.00 | |||
| 21 | E" | 548 | 521 | 0.00 | |||
| 21 | E" | 548 | 521 | 0.00 | |||
| 22 | E" | 26 | 25 | 0.00 | |||
| 22 | E" | 26 | 25 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16548 | 0.16548 | 0.08665 |
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 | -1.701 | -0.982 | 0.000 |
| C4 | 1.701 | -0.982 | 0.000 |
| H5 | -1.002 | 2.394 | 0.000 |
| H6 | -1.572 | -2.064 | 0.000 |
| H7 | 2.574 | -0.329 | 0.000 |
| H8 | 0.527 | 2.356 | 0.873 |
| H9 | 0.527 | 2.356 | -0.873 |
| H10 | -2.304 | -0.721 | 0.873 |
| H11 | -2.304 | -0.721 | -0.873 |
| H12 | 1.777 | -1.635 | 0.873 |
| H13 | 1.777 | -1.635 | -0.873 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9646 | 1.9646 | 1.9646 | 2.5947 | 2.5947 | 2.5947 | 2.5672 | 2.5672 | 2.5672 | 2.5672 | 2.5672 | 2.5672 | C2 | 1.9646 | 3.4028 | 3.4028 | 1.0896 | 4.3246 | 3.4476 | 1.0923 | 1.0923 | 3.6448 | 3.6448 | 4.1076 | 4.1076 | C3 | 1.9646 | 3.4028 | 3.4028 | 3.4476 | 1.0896 | 4.3246 | 4.1076 | 4.1076 | 1.0923 | 1.0923 | 3.6448 | 3.6448 | C4 | 1.9646 | 3.4028 | 3.4028 | 4.3246 | 3.4476 | 1.0896 | 3.6448 | 3.6448 | 4.1076 | 4.1076 | 1.0923 | 1.0923 | H5 | 2.5947 | 1.0896 | 3.4476 | 4.3246 | 4.4941 | 4.4941 | 1.7609 | 1.7609 | 3.4872 | 3.4872 | 4.9706 | 4.9706 | H6 | 2.5947 | 4.3246 | 1.0896 | 3.4476 | 4.4941 | 4.4941 | 4.9706 | 4.9706 | 1.7609 | 1.7609 | 3.4872 | 3.4872 | H7 | 2.5947 | 3.4476 | 4.3246 | 1.0896 | 4.4941 | 4.4941 | 3.4872 | 3.4872 | 4.9706 | 4.9706 | 1.7609 | 1.7609 | H8 | 2.5672 | 1.0923 | 4.1076 | 3.6448 | 1.7609 | 4.9706 | 3.4872 | 1.7458 | 4.1815 | 4.5313 | 4.1815 | 4.5313 | H9 | 2.5672 | 1.0923 | 4.1076 | 3.6448 | 1.7609 | 4.9706 | 3.4872 | 1.7458 | 4.5313 | 4.1815 | 4.5313 | 4.1815 | H10 | 2.5672 | 3.6448 | 1.0923 | 4.1076 | 3.4872 | 1.7609 | 4.9706 | 4.1815 | 4.5313 | 1.7458 | 4.1815 | 4.5313 | H11 | 2.5672 | 3.6448 | 1.0923 | 4.1076 | 3.4872 | 1.7609 | 4.9706 | 4.5313 | 4.1815 | 1.7458 | 4.5313 | 4.1815 | H12 | 2.5672 | 4.1076 | 3.6448 | 1.0923 | 4.9706 | 3.4872 | 1.7609 | 4.1815 | 4.5313 | 4.1815 | 4.5313 | 1.7458 | H13 | 2.5672 | 4.1076 | 3.6448 | 1.0923 | 4.9706 | 3.4872 | 1.7609 | 4.5313 | 4.1815 | 4.5313 | 4.1815 | 1.7458 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.183 | Al1 | C2 | H8 | 110.995 | |
| Al1 | C2 | H9 | 110.995 | Al1 | C3 | H6 | 113.183 | |
| Al1 | C3 | H10 | 110.995 | Al1 | C3 | H11 | 110.995 | |
| Al1 | C4 | H7 | 113.183 | Al1 | C4 | H12 | 110.995 | |
| Al1 | C4 | H13 | 110.995 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.616 | H5 | C2 | H9 | 107.616 | |
| H6 | C3 | H10 | 107.616 | H6 | C3 | H11 | 107.616 | |
| H7 | C4 | H12 | 107.616 | H7 | C4 | H13 | 107.616 | |
| H8 | C2 | H9 | 106.100 | H10 | C3 | H11 | 106.100 | |
| H12 | C4 | H13 | 106.100 |