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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 | -361.277877 |
| Energy at 298.15K | -361.285379 |
| HF Energy | -360.770861 |
| Nuclear repulsion energy | 150.512188 |
| 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' | 3222 | 3017 | 0.00 | |||
| 2 | A' | 3112 | 2914 | 0.00 | |||
| 3 | A' | 1505 | 1409 | 0.00 | |||
| 4 | A' | 1302 | 1220 | 0.00 | |||
| 5 | A' | 614 | 575 | 0.00 | |||
| 6 | A' | 522 | 489 | 0.00 | |||
| 7 | A" | 3197 | 2994 | 42.58 | |||
| 8 | A" | 1512 | 1416 | 2.88 | |||
| 9 | A" | 754 | 706 | 117.66 | |||
| 10 | A" | 186 | 174 | 8.14 | |||
| 11 | A" | 40 | 37 | 0.00 | |||
| 12 | E' | 3222 | 3017 | 25.21 | |||
| 12 | E' | 3222 | 3017 | 25.21 | |||
| 13 | E' | 3111 | 2914 | 6.69 | |||
| 13 | E' | 3111 | 2914 | 6.69 | |||
| 14 | E' | 1504 | 1409 | 0.18 | |||
| 14 | E' | 1504 | 1409 | 0.18 | |||
| 15 | E' | 1298 | 1215 | 31.58 | |||
| 15 | E' | 1298 | 1215 | 31.58 | |||
| 16 | E' | 793 | 743 | 165.63 | |||
| 16 | E' | 793 | 743 | 165.63 | |||
| 17 | E' | 657 | 615 | 13.32 | |||
| 17 | E' | 657 | 615 | 13.32 | |||
| 18 | E' | 169 | 158 | 3.89 | |||
| 18 | E' | 169 | 158 | 3.89 | |||
| 19 | E" | 3198 | 2995 | 0.00 | |||
| 19 | E" | 3198 | 2995 | 0.00 | |||
| 20 | E" | 1509 | 1413 | 0.00 | |||
| 20 | E" | 1509 | 1413 | 0.00 | |||
| 21 | E" | 580 | 543 | 0.00 | |||
| 21 | E" | 580 | 543 | 0.00 | |||
| 22 | E" | 25 | 23 | 0.00 | |||
| 22 | E" | 25 | 23 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16433 | 0.16433 | 0.08602 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.972 | 0.000 |
| C3 | -1.708 | -0.986 | 0.000 |
| C4 | 1.708 | -0.986 | 0.000 |
| H5 | -0.999 | 2.406 | 0.000 |
| H6 | -1.584 | -2.068 | 0.000 |
| H7 | 2.583 | -0.337 | 0.000 |
| H8 | 0.528 | 2.364 | 0.872 |
| H9 | 0.528 | 2.364 | -0.872 |
| H10 | -2.312 | -0.725 | 0.872 |
| H11 | -2.312 | -0.725 | -0.872 |
| H12 | 1.784 | -1.639 | 0.872 |
| H13 | 1.784 | -1.639 | -0.872 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9718 | 1.9718 | 1.9718 | 2.6049 | 2.6049 | 2.6049 | 2.5748 | 2.5748 | 2.5748 | 2.5748 | 2.5748 | 2.5748 | C2 | 1.9718 | 3.4153 | 3.4153 | 1.0895 | 4.3394 | 3.4646 | 1.0922 | 1.0922 | 3.6575 | 3.6575 | 4.1209 | 4.1209 | C3 | 1.9718 | 3.4153 | 3.4153 | 3.4646 | 1.0895 | 4.3394 | 4.1209 | 4.1209 | 1.0922 | 1.0922 | 3.6575 | 3.6575 | C4 | 1.9718 | 3.4153 | 3.4153 | 4.3394 | 3.4646 | 1.0895 | 3.6575 | 3.6575 | 4.1209 | 4.1209 | 1.0922 | 1.0922 | H5 | 2.6049 | 1.0895 | 3.4646 | 4.3394 | 4.5119 | 4.5119 | 1.7590 | 1.7590 | 3.5048 | 3.5048 | 4.9867 | 4.9867 | H6 | 2.6049 | 4.3394 | 1.0895 | 3.4646 | 4.5119 | 4.5119 | 4.9867 | 4.9867 | 1.7590 | 1.7590 | 3.5048 | 3.5048 | H7 | 2.6049 | 3.4646 | 4.3394 | 1.0895 | 4.5119 | 4.5119 | 3.5048 | 3.5048 | 4.9867 | 4.9867 | 1.7590 | 1.7590 | H8 | 2.5748 | 1.0922 | 4.1209 | 3.6575 | 1.7590 | 4.9867 | 3.5048 | 1.7438 | 4.1961 | 4.5440 | 4.1961 | 4.5440 | H9 | 2.5748 | 1.0922 | 4.1209 | 3.6575 | 1.7590 | 4.9867 | 3.5048 | 1.7438 | 4.5440 | 4.1961 | 4.5440 | 4.1961 | H10 | 2.5748 | 3.6575 | 1.0922 | 4.1209 | 3.5048 | 1.7590 | 4.9867 | 4.1961 | 4.5440 | 1.7438 | 4.1961 | 4.5440 | H11 | 2.5748 | 3.6575 | 1.0922 | 4.1209 | 3.5048 | 1.7590 | 4.9867 | 4.5440 | 4.1961 | 1.7438 | 4.5440 | 4.1961 | H12 | 2.5748 | 4.1209 | 3.6575 | 1.0922 | 4.9867 | 3.5048 | 1.7590 | 4.1961 | 4.5440 | 4.1961 | 4.5440 | 1.7438 | H13 | 2.5748 | 4.1209 | 3.6575 | 1.0922 | 4.9867 | 3.5048 | 1.7590 | 4.5440 | 4.1961 | 4.5440 | 4.1961 | 1.7438 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.460 | Al1 | C2 | H8 | 111.070 | |
| Al1 | C2 | H9 | 111.070 | Al1 | C3 | H6 | 113.460 | |
| Al1 | C3 | H10 | 111.070 | Al1 | C3 | H11 | 111.070 | |
| Al1 | C4 | H7 | 113.460 | Al1 | C4 | H12 | 111.070 | |
| Al1 | C4 | H13 | 111.070 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.464 | H5 | C2 | H9 | 107.464 | |
| H6 | C3 | H10 | 107.464 | H6 | C3 | H11 | 107.464 | |
| H7 | C4 | H12 | 107.464 | H7 | C4 | H13 | 107.464 | |
| H8 | C2 | H9 | 105.939 | H10 | C3 | H11 | 105.939 | |
| H12 | C4 | H13 | 105.939 |