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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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -1857.317103 |
| Energy at 298.15K | -1857.322788 |
| Nuclear repulsion energy | 167.613852 |
| 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' | 3101 | 2922 | 0.00 | |||
| 2 | A1' | 1348 | 1271 | 0.00 | |||
| 3 | A1' | 554 | 522 | 0.00 | |||
| 4 | A1" | 34 | 32 | 0.00 | |||
| 5 | A2" | 3100 | 2921 | 19.16 | |||
| 6 | A2" | 1344 | 1267 | 8.72 | |||
| 7 | A2" | 675 | 636 | 40.01 | |||
| 8 | E' | 3185 | 3001 | 28.86 | |||
| 8 | E' | 3185 | 3001 | 28.86 | |||
| 9 | E' | 1502 | 1415 | 1.02 | |||
| 9 | E' | 1502 | 1415 | 1.02 | |||
| 10 | E' | 787 | 742 | 94.23 | |||
| 10 | E' | 787 | 742 | 94.23 | |||
| 11 | E' | 159 | 150 | 2.53 | |||
| 11 | E' | 159 | 150 | 2.53 | |||
| 12 | E" | 3185 | 3001 | 0.00 | |||
| 12 | E" | 3185 | 3001 | 0.00 | |||
| 13 | E" | 1499 | 1413 | 0.00 | |||
| 13 | E" | 1499 | 1413 | 0.00 | |||
| 14 | E" | 674 | 635 | 0.00 | |||
| 14 | E" | 674 | 635 | 0.00 |
| A | B | C |
|---|---|---|
| 2.71719 | 0.13810 | 0.13810 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Zn1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 0.000 | 1.899 |
| C3 | 0.000 | 0.000 | -1.899 |
| H4 | 0.000 | 1.013 | 2.314 |
| H5 | 0.000 | 1.013 | -2.314 |
| H6 | -0.877 | -0.506 | 2.314 |
| H7 | 0.877 | -0.506 | 2.314 |
| H8 | 0.877 | -0.506 | -2.314 |
| H9 | -0.877 | -0.506 | -2.314 |
| Zn1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Zn1 | 1.8994 | 1.8994 | 2.5262 | 2.5262 | 2.5262 | 2.5262 | 2.5262 | 2.5262 | C2 | 1.8994 | 3.7987 | 1.0946 | 4.3336 | 1.0946 | 1.0946 | 4.3336 | 4.3336 | C3 | 1.8994 | 3.7987 | 4.3336 | 1.0946 | 4.3336 | 4.3336 | 1.0946 | 1.0946 | H4 | 2.5262 | 1.0946 | 4.3336 | 4.6285 | 1.7544 | 1.7544 | 4.9499 | 4.9499 | H5 | 2.5262 | 4.3336 | 1.0946 | 4.6285 | 4.9499 | 4.9499 | 1.7544 | 1.7544 | H6 | 2.5262 | 1.0946 | 4.3336 | 1.7544 | 4.9499 | 1.7544 | 4.9499 | 4.6285 | H7 | 2.5262 | 1.0946 | 4.3336 | 1.7544 | 4.9499 | 1.7544 | 4.6285 | 4.9499 | H8 | 2.5262 | 4.3336 | 1.0946 | 4.9499 | 1.7544 | 4.9499 | 4.6285 | 1.7544 | H9 | 2.5262 | 4.3336 | 1.0946 | 4.9499 | 1.7544 | 4.6285 | 4.9499 | 1.7544 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | H4 | 112.275 | Zn1 | C2 | H6 | 112.275 | |
| Zn1 | C2 | H7 | 112.275 | Zn1 | C3 | H5 | 112.275 | |
| Zn1 | C3 | H8 | 112.275 | Zn1 | C3 | H9 | 112.275 | |
| C2 | Zn1 | C3 | 180.000 | H4 | C2 | H6 | 106.528 | |
| H4 | C2 | H7 | 106.528 | H5 | C3 | H8 | 106.528 | |
| H5 | C3 | H9 | 106.528 | H6 | C2 | H7 | 106.528 | |
| H8 | C3 | H9 | 106.528 |