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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3H | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -361.473736 |
| Energy at 298.15K | -361.464156 |
| HF Energy | -360.754484 |
| Nuclear repulsion energy | 149.979634 |
| 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' | 3230 | 3230 | 0.00 | |||
| 2 | A' | 3148 | 3148 | 0.00 | |||
| 3 | A' | 1592 | 1592 | 0.00 | |||
| 4 | A' | 1389 | 1389 | 0.00 | |||
| 5 | A' | 639 | 639 | 0.00 | |||
| 6 | A' | 529 | 529 | 0.00 | |||
| 7 | A" | 3203 | 3203 | 91.69 | |||
| 8 | A" | 1596 | 1596 | 3.80 | |||
| 9 | A" | 784 | 784 | 121.27 | |||
| 10 | A" | 196 | 196 | 13.05 | |||
| 11 | A" | 59 | 59 | 0.00 | |||
| 12 | E' | 3231 | 3231 | 46.67 | |||
| 12 | E' | 3231 | 3231 | 46.67 | |||
| 13 | E' | 3146 | 3146 | 20.28 | |||
| 13 | E' | 3146 | 3146 | 20.28 | |||
| 14 | E' | 1591 | 1591 | 0.40 | |||
| 14 | E' | 1591 | 1591 | 0.40 | |||
| 15 | E' | 1385 | 1385 | 38.83 | |||
| 15 | E' | 1385 | 1385 | 38.83 | |||
| 16 | E' | 818 | 818 | 166.84 | |||
| 16 | E' | 818 | 818 | 166.84 | |||
| 17 | E' | 665 | 665 | 19.98 | |||
| 17 | E' | 665 | 665 | 19.98 | |||
| 18 | E' | 176 | 176 | 5.44 | |||
| 18 | E' | 176 | 176 | 5.44 | |||
| 19 | E" | 3203 | 3203 | 0.00 | |||
| 19 | E" | 3203 | 3203 | 0.00 | |||
| 20 | E" | 1594 | 1594 | 0.00 | |||
| 20 | E" | 1594 | 1594 | 0.00 | |||
| 21 | E" | 612 | 612 | 0.00 | |||
| 21 | E" | 612 | 612 | 0.00 | |||
| 22 | E" | 47 | 47 | 0.00 | |||
| 22 | E" | 47 | 47 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16349 | 0.16349 | 0.08561 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.980 | 0.000 |
| C3 | -1.715 | -0.990 | 0.000 |
| C4 | 1.715 | -0.990 | 0.000 |
| H5 | -1.001 | 2.413 | 0.000 |
| H6 | -1.589 | -2.073 | 0.000 |
| H7 | 2.590 | -0.340 | 0.000 |
| H8 | 0.525 | 2.379 | 0.872 |
| H9 | 0.525 | 2.379 | -0.872 |
| H10 | -2.322 | -0.735 | 0.872 |
| H11 | -2.322 | -0.735 | -0.872 |
| H12 | 1.798 | -1.644 | 0.872 |
| H13 | 1.798 | -1.644 | -0.872 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9802 | 1.9802 | 1.9802 | 2.6121 | 2.6121 | 2.6121 | 2.5872 | 2.5872 | 2.5872 | 2.5872 | 2.5872 | 2.5872 | C2 | 1.9802 | 3.4299 | 3.4299 | 1.0902 | 4.3537 | 3.4771 | 1.0929 | 1.0929 | 3.6777 | 3.6777 | 4.1382 | 4.1382 | C3 | 1.9802 | 3.4299 | 3.4299 | 3.4771 | 1.0902 | 4.3537 | 4.1382 | 4.1382 | 1.0929 | 1.0929 | 3.6777 | 3.6777 | C4 | 1.9802 | 3.4299 | 3.4299 | 4.3537 | 3.4771 | 1.0902 | 3.6777 | 3.6777 | 4.1382 | 4.1382 | 1.0929 | 1.0929 | H5 | 2.6121 | 1.0902 | 3.4771 | 4.3537 | 4.5243 | 4.5243 | 1.7574 | 1.7574 | 3.5235 | 3.5235 | 5.0046 | 5.0046 | H6 | 2.6121 | 4.3537 | 1.0902 | 3.4771 | 4.5243 | 4.5243 | 5.0046 | 5.0046 | 1.7574 | 1.7574 | 3.5235 | 3.5235 | H7 | 2.6121 | 3.4771 | 4.3537 | 1.0902 | 4.5243 | 4.5243 | 3.5235 | 3.5235 | 5.0046 | 5.0046 | 1.7574 | 1.7574 | H8 | 2.5872 | 1.0929 | 4.1382 | 3.6777 | 1.7574 | 5.0046 | 3.5235 | 1.7441 | 4.2189 | 4.5652 | 4.2189 | 4.5652 | H9 | 2.5872 | 1.0929 | 4.1382 | 3.6777 | 1.7574 | 5.0046 | 3.5235 | 1.7441 | 4.5652 | 4.2189 | 4.5652 | 4.2189 | H10 | 2.5872 | 3.6777 | 1.0929 | 4.1382 | 3.5235 | 1.7574 | 5.0046 | 4.2189 | 4.5652 | 1.7441 | 4.2189 | 4.5652 | H11 | 2.5872 | 3.6777 | 1.0929 | 4.1382 | 3.5235 | 1.7574 | 5.0046 | 4.5652 | 4.2189 | 1.7441 | 4.5652 | 4.2189 | H12 | 2.5872 | 4.1382 | 3.6777 | 1.0929 | 5.0046 | 3.5235 | 1.7574 | 4.2189 | 4.5652 | 4.2189 | 4.5652 | 1.7441 | H13 | 2.5872 | 4.1382 | 3.6777 | 1.0929 | 5.0046 | 3.5235 | 1.7574 | 4.5652 | 4.2189 | 4.5652 | 4.2189 | 1.7441 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.379 | Al1 | C2 | H8 | 111.376 | |
| Al1 | C2 | H9 | 111.376 | Al1 | C3 | H6 | 113.380 | |
| Al1 | C3 | H10 | 111.376 | Al1 | C3 | H11 | 111.376 | |
| Al1 | C4 | H7 | 113.380 | Al1 | C4 | H12 | 111.376 | |
| Al1 | C4 | H13 | 111.376 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.219 | H5 | C2 | H9 | 107.219 | |
| H6 | C3 | H10 | 107.219 | H6 | C3 | H11 | 107.219 | |
| H7 | C4 | H12 | 107.219 | H7 | C4 | H13 | 107.219 | |
| H8 | C2 | H9 | 105.863 | H10 | C3 | H11 | 105.863 | |
| H12 | C4 | H13 | 105.863 |