| |
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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -20.311314 |
| Energy at 298.15K | -20.317649 |
| HF Energy | -19.910956 |
| Nuclear repulsion energy | 42.412604 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1' | 3186 | 3186 | 0.00 | |||
| 2 | A1' | 1563 | 1563 | 0.00 | |||
| 3 | A1' | 1227 | 1227 | 0.00 | |||
| 4 | A1" | 1165 | 1165 | 0.00 | |||
| 5 | A2' | 1069 | 1069 | 0.00 | |||
| 6 | A2" | 3289 | 3289 | 60.77 | |||
| 7 | A2" | 850 | 850 | 1.40 | |||
| 8 | E' | 3174 | 3174 | 31.25 | |||
| 8 | E' | 3174 | 3174 | 31.25 | |||
| 9 | E' | 1482 | 1482 | 1.25 | |||
| 9 | E' | 1482 | 1482 | 1.25 | |||
| 10 | E' | 1076 | 1076 | 9.97 | |||
| 10 | E' | 1076 | 1076 | 9.97 | |||
| 11 | E' | 895 | 895 | 26.43 | |||
| 11 | E' | 895 | 895 | 26.43 | |||
| 12 | E" | 3269 | 3269 | 0.00 | |||
| 12 | E" | 3269 | 3269 | 0.00 | |||
| 13 | E" | 1212 | 1212 | 0.00 | |||
| 13 | E" | 1212 | 1212 | 0.00 | |||
| 14 | E" | 737 | 737 | 0.00 | |||
| 14 | E" | 737 | 737 | 0.00 |
| A | B | C |
|---|---|---|
| 0.64927 | 0.64927 | 0.40576 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.888 | 0.000 |
| C2 | 0.769 | -0.444 | 0.000 |
| C3 | -0.769 | -0.444 | 0.000 |
| H4 | 0.000 | 1.475 | 0.927 |
| H5 | 1.277 | -0.737 | 0.927 |
| H6 | -1.277 | -0.737 | 0.927 |
| H7 | 0.000 | 1.475 | -0.927 |
| H8 | 1.277 | -0.737 | -0.927 |
| H9 | -1.277 | -0.737 | -0.927 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5383 | 1.5383 | 1.0966 | 2.2653 | 2.2653 | 1.0966 | 2.2653 | 2.2653 | C2 | 1.5383 | 1.5383 | 2.2653 | 1.0966 | 2.2653 | 2.2653 | 1.0966 | 2.2653 | C3 | 1.5383 | 1.5383 | 2.2653 | 2.2653 | 1.0966 | 2.2653 | 2.2653 | 1.0966 | H4 | 1.0966 | 2.2653 | 2.2653 | 2.5543 | 2.5543 | 1.8530 | 3.1556 | 3.1556 | H5 | 2.2653 | 1.0966 | 2.2653 | 2.5543 | 2.5543 | 3.1556 | 1.8530 | 3.1556 | H6 | 2.2653 | 2.2653 | 1.0966 | 2.5543 | 2.5543 | 3.1556 | 3.1556 | 1.8530 | H7 | 1.0966 | 2.2653 | 2.2653 | 1.8530 | 3.1556 | 3.1556 | 2.5543 | 2.5543 | H8 | 2.2653 | 1.0966 | 2.2653 | 3.1556 | 1.8530 | 3.1556 | 2.5543 | 2.5543 | H9 | 2.2653 | 2.2653 | 1.0966 | 3.1556 | 3.1556 | 1.8530 | 2.5543 | 2.5543 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 117.597 | |
| C1 | C2 | H8 | 117.597 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 117.597 | C1 | C3 | H9 | 117.597 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 117.597 | |
| C2 | C1 | H7 | 117.597 | C2 | C3 | H6 | 117.597 | |
| C2 | C3 | H9 | 117.597 | C3 | C1 | H4 | 117.597 | |
| C3 | C1 | H7 | 117.597 | C3 | C2 | H5 | 117.597 | |
| C3 | C2 | H8 | 117.597 | H4 | C1 | H7 | 115.324 | |
| H5 | C2 | H8 | 115.324 | H6 | C3 | H9 | 115.324 |