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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 | -362.209912 |
| Energy at 298.15K | -362.217327 |
| HF Energy | -362.209912 |
| Nuclear repulsion energy | 150.352442 |
| 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' | 3093 | 2985 | 0.00 | |||
| 2 | A' | 3005 | 2900 | 0.00 | |||
| 3 | A' | 1465 | 1414 | 0.00 | |||
| 4 | A' | 1253 | 1209 | 0.00 | |||
| 5 | A' | 587 | 566 | 0.00 | |||
| 6 | A' | 514 | 496 | 0.00 | |||
| 7 | A" | 3063 | 2956 | 51.71 | |||
| 8 | A" | 1471 | 1419 | 0.79 | |||
| 9 | A" | 717 | 692 | 100.24 | |||
| 10 | A" | 180 | 174 | 5.28 | |||
| 11 | A" | 52 | 50 | 0.00 | |||
| 12 | E' | 3094 | 2985 | 33.65 | |||
| 12 | E' | 3094 | 2985 | 33.64 | |||
| 13 | E' | 3003 | 2898 | 12.77 | |||
| 13 | E' | 3003 | 2898 | 12.76 | |||
| 14 | E' | 1464 | 1413 | 0.30 | |||
| 14 | E' | 1464 | 1413 | 0.30 | |||
| 15 | E' | 1249 | 1205 | 18.65 | |||
| 15 | E' | 1249 | 1205 | 18.62 | |||
| 16 | E' | 758 | 732 | 159.39 | |||
| 16 | E' | 758 | 732 | 159.39 | |||
| 17 | E' | 640 | 618 | 11.08 | |||
| 17 | E' | 640 | 618 | 11.10 | |||
| 18 | E' | 167 | 161 | 2.92 | |||
| 18 | E' | 167 | 161 | 2.92 | |||
| 19 | E" | 3063 | 2956 | 0.00 | |||
| 19 | E" | 3063 | 2956 | 0.00 | |||
| 20 | E" | 1468 | 1416 | 0.00 | |||
| 20 | E" | 1468 | 1416 | 0.00 | |||
| 21 | E" | 550 | 531 | 0.00 | |||
| 21 | E" | 550 | 531 | 0.00 | |||
| 22 | E" | 31 | 30 | 0.00 | |||
| 22 | E" | 31 | 30 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16434 | 0.16434 | 0.08606 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.971 | 0.000 |
| C3 | -1.707 | -0.986 | 0.000 |
| C4 | 1.707 | -0.986 | 0.000 |
| H5 | -1.006 | 2.406 | 0.000 |
| H6 | -1.581 | -2.074 | 0.000 |
| H7 | 2.587 | -0.332 | 0.000 |
| H8 | 0.529 | 2.369 | 0.877 |
| H9 | 0.529 | 2.369 | -0.877 |
| H10 | -2.316 | -0.726 | 0.877 |
| H11 | -2.316 | -0.726 | -0.877 |
| H12 | 1.787 | -1.643 | 0.877 |
| H13 | 1.787 | -1.643 | -0.877 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9712 | 1.9712 | 1.9712 | 2.6083 | 2.6083 | 2.6083 | 2.5809 | 2.5809 | 2.5809 | 2.5809 | 2.5809 | 2.5809 | C2 | 1.9712 | 3.4143 | 3.4143 | 1.0961 | 4.3437 | 3.4638 | 1.0988 | 1.0988 | 3.6618 | 3.6618 | 4.1261 | 4.1261 | C3 | 1.9712 | 3.4143 | 3.4143 | 3.4638 | 1.0961 | 4.3437 | 4.1261 | 4.1261 | 1.0988 | 1.0988 | 3.6618 | 3.6618 | C4 | 1.9712 | 3.4143 | 3.4143 | 4.3437 | 3.4638 | 1.0961 | 3.6618 | 3.6618 | 4.1261 | 4.1261 | 1.0988 | 1.0988 | H5 | 2.6083 | 1.0961 | 3.4638 | 4.3437 | 4.5177 | 4.5177 | 1.7686 | 1.7686 | 3.5068 | 3.5068 | 4.9967 | 4.9967 | H6 | 2.6083 | 4.3437 | 1.0961 | 3.4638 | 4.5177 | 4.5177 | 4.9967 | 4.9967 | 1.7686 | 1.7686 | 3.5068 | 3.5068 | H7 | 2.6083 | 3.4638 | 4.3437 | 1.0961 | 4.5177 | 4.5177 | 3.5068 | 3.5068 | 4.9967 | 4.9967 | 1.7686 | 1.7686 | H8 | 2.5809 | 1.0988 | 4.1261 | 3.6618 | 1.7686 | 4.9967 | 3.5068 | 1.7537 | 4.2044 | 4.5555 | 4.2044 | 4.5555 | H9 | 2.5809 | 1.0988 | 4.1261 | 3.6618 | 1.7686 | 4.9967 | 3.5068 | 1.7537 | 4.5555 | 4.2044 | 4.5555 | 4.2044 | H10 | 2.5809 | 3.6618 | 1.0988 | 4.1261 | 3.5068 | 1.7686 | 4.9967 | 4.2044 | 4.5555 | 1.7537 | 4.2044 | 4.5555 | H11 | 2.5809 | 3.6618 | 1.0988 | 4.1261 | 3.5068 | 1.7686 | 4.9967 | 4.5555 | 4.2044 | 1.7537 | 4.5555 | 4.2044 | H12 | 2.5809 | 4.1261 | 3.6618 | 1.0988 | 4.9967 | 3.5068 | 1.7686 | 4.2044 | 4.5555 | 4.2044 | 4.5555 | 1.7537 | H13 | 2.5809 | 4.1261 | 3.6618 | 1.0988 | 4.9967 | 3.5068 | 1.7686 | 4.5555 | 4.2044 | 4.5555 | 4.2044 | 1.7537 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.397 | Al1 | C2 | H8 | 111.221 | |
| Al1 | C2 | H9 | 111.221 | Al1 | C3 | H6 | 113.397 | |
| Al1 | C3 | H10 | 111.221 | Al1 | C3 | H11 | 111.221 | |
| Al1 | C4 | H7 | 113.397 | Al1 | C4 | H12 | 111.221 | |
| Al1 | C4 | H13 | 111.221 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.368 | H5 | C2 | H9 | 107.368 | |
| H6 | C3 | H10 | 107.368 | H6 | C3 | H11 | 107.368 | |
| H7 | C4 | H12 | 107.368 | H7 | C4 | H13 | 107.368 | |
| H8 | C2 | H9 | 105.877 | H10 | C3 | H11 | 105.877 | |
| H12 | C4 | H13 | 105.877 |