| |
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 | -361.286362 |
| Energy at 298.15K | -361.293792 |
| HF Energy | -360.775492 |
| Nuclear repulsion energy | 149.461724 |
| 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' | 3176 | 3026 | 0.00 | |||
| 2 | A' | 3061 | 2916 | 0.00 | |||
| 3 | A' | 1444 | 1376 | 0.00 | |||
| 4 | A' | 1229 | 1171 | 0.00 | |||
| 5 | A' | 596 | 568 | 0.00 | |||
| 6 | A' | 512 | 488 | 0.00 | |||
| 7 | A" | 3148 | 2998 | 30.84 | |||
| 8 | A" | 1452 | 1383 | 2.96 | |||
| 9 | A" | 719 | 685 | 104.06 | |||
| 10 | A" | 187 | 178 | 7.24 | |||
| 11 | A" | 53 | 51 | 0.00 | |||
| 12 | E' | 3177 | 3026 | 19.44 | |||
| 12 | E' | 3177 | 3026 | 19.44 | |||
| 13 | E' | 3061 | 2915 | 8.86 | |||
| 13 | E' | 3061 | 2915 | 8.86 | |||
| 14 | E' | 1442 | 1374 | 0.08 | |||
| 14 | E' | 1442 | 1374 | 0.08 | |||
| 15 | E' | 1225 | 1167 | 27.84 | |||
| 15 | E' | 1225 | 1167 | 27.84 | |||
| 16 | E' | 760 | 724 | 162.54 | |||
| 16 | E' | 760 | 724 | 162.54 | |||
| 17 | E' | 643 | 612 | 14.44 | |||
| 17 | E' | 643 | 612 | 14.44 | |||
| 18 | E' | 164 | 157 | 4.35 | |||
| 18 | E' | 164 | 157 | 4.35 | |||
| 19 | E" | 3148 | 2999 | 0.00 | |||
| 19 | E" | 3148 | 2999 | 0.00 | |||
| 20 | E" | 1448 | 1379 | 0.00 | |||
| 20 | E" | 1448 | 1379 | 0.00 | |||
| 21 | E" | 553 | 527 | 0.00 | |||
| 21 | E" | 553 | 527 | 0.00 | |||
| 22 | E" | 30 | 28 | 0.00 | |||
| 22 | E" | 30 | 28 | 0.00 |
| A | B | C |
|---|---|---|
| 0.16244 | 0.16244 | 0.08509 |
Point Group is C3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Al1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 1.982 | 0.000 |
| C3 | -1.716 | -0.991 | 0.000 |
| C4 | 1.716 | -0.991 | 0.000 |
| H5 | -1.009 | 2.428 | 0.000 |
| H6 | -1.599 | -2.088 | 0.000 |
| H7 | 2.608 | -0.340 | 0.000 |
| H8 | 0.540 | 2.373 | 0.883 |
| H9 | 0.540 | 2.373 | -0.883 |
| H10 | -2.325 | -0.718 | 0.883 |
| H11 | -2.325 | -0.718 | -0.883 |
| H12 | 1.785 | -1.655 | 0.883 |
| H13 | 1.785 | -1.655 | -0.883 |
| Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Al1 | 1.9818 | 1.9818 | 1.9818 | 2.6298 | 2.6298 | 2.6298 | 2.5891 | 2.5891 | 2.5891 | 2.5891 | 2.5891 | 2.5891 | C2 | 1.9818 | 3.4326 | 3.4326 | 1.1034 | 4.3726 | 3.4918 | 1.1068 | 1.1068 | 3.6714 | 3.6714 | 4.1460 | 4.1460 | C3 | 1.9818 | 3.4326 | 3.4326 | 3.4918 | 1.1034 | 4.3726 | 4.1460 | 4.1460 | 1.1068 | 1.1068 | 3.6714 | 3.6714 | C4 | 1.9818 | 3.4326 | 3.4326 | 4.3726 | 3.4918 | 1.1034 | 3.6714 | 3.6714 | 4.1460 | 4.1460 | 1.1068 | 1.1068 | H5 | 2.6298 | 1.1034 | 3.4918 | 4.3726 | 4.5549 | 4.5549 | 1.7843 | 1.7843 | 3.5237 | 3.5237 | 5.0257 | 5.0257 | H6 | 2.6298 | 4.3726 | 1.1034 | 3.4918 | 4.5549 | 4.5549 | 5.0257 | 5.0257 | 1.7843 | 1.7843 | 3.5237 | 3.5237 | H7 | 2.6298 | 3.4918 | 4.3726 | 1.1034 | 4.5549 | 4.5549 | 3.5237 | 3.5237 | 5.0257 | 5.0257 | 1.7843 | 1.7843 | H8 | 2.5891 | 1.1068 | 4.1460 | 3.6714 | 1.7843 | 5.0257 | 3.5237 | 1.7662 | 4.2156 | 4.5706 | 4.2156 | 4.5706 | H9 | 2.5891 | 1.1068 | 4.1460 | 3.6714 | 1.7843 | 5.0257 | 3.5237 | 1.7662 | 4.5706 | 4.2156 | 4.5706 | 4.2156 | H10 | 2.5891 | 3.6714 | 1.1068 | 4.1460 | 3.5237 | 1.7843 | 5.0257 | 4.2156 | 4.5706 | 1.7662 | 4.2156 | 4.5706 | H11 | 2.5891 | 3.6714 | 1.1068 | 4.1460 | 3.5237 | 1.7843 | 5.0257 | 4.5706 | 4.2156 | 1.7662 | 4.5706 | 4.2156 | H12 | 2.5891 | 4.1460 | 3.6714 | 1.1068 | 5.0257 | 3.5237 | 1.7843 | 4.2156 | 4.5706 | 4.2156 | 4.5706 | 1.7662 | H13 | 2.5891 | 4.1460 | 3.6714 | 1.1068 | 5.0257 | 3.5237 | 1.7843 | 4.5706 | 4.2156 | 4.5706 | 4.2156 | 1.7662 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Al1 | C2 | H5 | 113.878 | Al1 | C2 | H8 | 110.702 | |
| Al1 | C2 | H9 | 110.702 | Al1 | C3 | H6 | 113.878 | |
| Al1 | C3 | H10 | 110.702 | Al1 | C3 | H11 | 110.702 | |
| Al1 | C4 | H7 | 113.878 | Al1 | C4 | H12 | 110.702 | |
| Al1 | C4 | H13 | 110.702 | C2 | Al1 | C3 | 120.000 | |
| C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
| H5 | C2 | H8 | 107.662 | H5 | C2 | H9 | 107.662 | |
| H6 | C3 | H10 | 107.662 | H6 | C3 | H11 | 107.662 | |
| H7 | C4 | H12 | 107.662 | H7 | C4 | H13 | 107.662 | |
| H8 | C2 | H9 | 105.855 | H10 | C3 | H11 | 105.855 | |
| H12 | C4 | H13 | 105.854 |