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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 | -1858.026886 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 166.942758 |
| 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' | 3081 | 2918 | 0.00 | |||
| 2 | A1' | 1332 | 1261 | 0.00 | |||
| 3 | A1' | 554 | 525 | 0.00 | |||
| 4 | A1" | 13i | 12i | 0.00 | |||
| 5 | A2" | 3080 | 2917 | 51.83 | |||
| 6 | A2" | 1333 | 1262 | 28.29 | |||
| 7 | A2" | 654 | 619 | 38.98 | |||
| 8 | E' | 3165 | 2998 | 40.51 | |||
| 8 | E' | 3165 | 2998 | 40.51 | |||
| 9 | E' | 1500 | 1421 | 9.35 | |||
| 9 | E' | 1500 | 1421 | 9.35 | |||
| 10 | E' | 780 | 739 | 91.56 | |||
| 10 | E' | 780 | 739 | 91.56 | |||
| 11 | E' | 165 | 156 | 7.28 | |||
| 11 | E' | 165 | 156 | 7.28 | |||
| 12 | E" | 3165 | 2997 | 0.00 | |||
| 12 | E" | 3165 | 2997 | 0.00 | |||
| 13 | E" | 1497 | 1418 | 0.00 | |||
| 13 | E" | 1497 | 1418 | 0.00 | |||
| 14 | E" | 710 | 673 | 0.00 | |||
| 14 | E" | 710 | 673 | 0.00 |
| A | B | C |
|---|---|---|
| 2.72986 | 0.13676 | 0.13676 |
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 | 1.909 |
| C3 | 0.000 | 0.000 | -1.909 |
| H4 | 0.000 | 1.011 | 2.325 |
| H5 | 0.000 | 1.011 | -2.325 |
| H6 | -0.875 | -0.505 | 2.325 |
| H7 | 0.875 | -0.505 | 2.325 |
| H8 | 0.875 | -0.505 | -2.325 |
| H9 | -0.875 | -0.505 | -2.325 |
| Zn1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Zn1 | 1.9093 | 1.9093 | 2.5352 | 2.5352 | 2.5352 | 2.5352 | 2.5352 | 2.5352 | C2 | 1.9093 | 3.8185 | 1.0928 | 4.3533 | 1.0928 | 1.0928 | 4.3533 | 4.3533 | C3 | 1.9093 | 3.8185 | 4.3533 | 1.0928 | 4.3533 | 4.3533 | 1.0928 | 1.0928 | H4 | 2.5352 | 1.0928 | 4.3533 | 4.6502 | 1.7503 | 1.7503 | 4.9687 | 4.9687 | H5 | 2.5352 | 4.3533 | 1.0928 | 4.6502 | 4.9687 | 4.9687 | 1.7503 | 1.7503 | H6 | 2.5352 | 1.0928 | 4.3533 | 1.7503 | 4.9687 | 1.7503 | 4.9687 | 4.6502 | H7 | 2.5352 | 1.0928 | 4.3533 | 1.7503 | 4.9687 | 1.7503 | 4.6502 | 4.9687 | H8 | 2.5352 | 4.3533 | 1.0928 | 4.9687 | 1.7503 | 4.9687 | 4.6502 | 1.7503 | H9 | 2.5352 | 4.3533 | 1.0928 | 4.9687 | 1.7503 | 4.6502 | 4.9687 | 1.7503 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | H4 | 112.368 | Zn1 | C2 | H6 | 112.368 | |
| Zn1 | C2 | H7 | 112.368 | Zn1 | C3 | H5 | 112.368 | |
| Zn1 | C3 | H8 | 112.368 | Zn1 | C3 | H9 | 112.368 | |
| C2 | Zn1 | C3 | 180.000 | H4 | C2 | H6 | 106.425 | |
| H4 | C2 | H7 | 106.425 | H5 | C3 | H8 | 106.425 | |
| H5 | C3 | H9 | 106.425 | H6 | C2 | H7 | 106.425 | |
| H8 | C3 | H9 | 106.425 |