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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 | -1857.225787 |
| Energy at 298.15K | -1857.231273 |
| Nuclear repulsion energy | 165.436935 |
| 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' | 3093 | 2903 | 0.00 | |||
| 2 | A1' | 1333 | 1251 | 0.00 | |||
| 3 | A1' | 530 | 498 | 0.00 | |||
| 4 | A1" | 27 | 25 | 0.00 | |||
| 5 | A2" | 3092 | 2902 | 30.88 | |||
| 6 | A2" | 1328 | 1246 | 5.87 | |||
| 7 | A2" | 637 | 598 | 39.49 | |||
| 8 | E' | 3169 | 2974 | 38.43 | |||
| 8 | E' | 3169 | 2974 | 38.43 | |||
| 9 | E' | 1504 | 1412 | 1.32 | |||
| 9 | E' | 1504 | 1412 | 1.32 | |||
| 10 | E' | 761 | 715 | 96.68 | |||
| 10 | E' | 761 | 715 | 96.68 | |||
| 11 | E' | 125 | 117 | 3.72 | |||
| 11 | E' | 125 | 117 | 3.72 | |||
| 12 | E" | 3168 | 2974 | 0.00 | |||
| 12 | E" | 3168 | 2974 | 0.00 | |||
| 13 | E" | 1503 | 1411 | 0.00 | |||
| 13 | E" | 1503 | 1411 | 0.00 | |||
| 14 | E" | 656 | 615 | 0.00 | |||
| 14 | E" | 656 | 615 | 0.00 |
| A | B | C |
|---|---|---|
| 2.70972 | 0.13407 | 0.13407 |
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 | 1.930 |
| C3 | 0.000 | 0.000 | -1.930 |
| H4 | 0.000 | 1.014 | 2.344 |
| H5 | 0.000 | 1.014 | -2.344 |
| H6 | -0.878 | -0.507 | 2.344 |
| H7 | 0.878 | -0.507 | 2.344 |
| H8 | 0.878 | -0.507 | -2.344 |
| H9 | -0.878 | -0.507 | -2.344 |
| Zn1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Zn1 | 1.9301 | 1.9301 | 2.5541 | 2.5541 | 2.5541 | 2.5541 | 2.5541 | 2.5541 | C2 | 1.9301 | 3.8602 | 1.0955 | 4.3929 | 1.0955 | 1.0955 | 4.3929 | 4.3929 | C3 | 1.9301 | 3.8602 | 4.3929 | 1.0955 | 4.3929 | 4.3929 | 1.0955 | 1.0955 | H4 | 2.5541 | 1.0955 | 4.3929 | 4.6882 | 1.7568 | 1.7568 | 5.0065 | 5.0065 | H5 | 2.5541 | 4.3929 | 1.0955 | 4.6882 | 5.0065 | 5.0065 | 1.7568 | 1.7568 | H6 | 2.5541 | 1.0955 | 4.3929 | 1.7568 | 5.0065 | 1.7568 | 5.0065 | 4.6882 | H7 | 2.5541 | 1.0955 | 4.3929 | 1.7568 | 5.0065 | 1.7568 | 4.6882 | 5.0065 | H8 | 2.5541 | 4.3929 | 1.0955 | 5.0065 | 1.7568 | 5.0065 | 4.6882 | 1.7568 | H9 | 2.5541 | 4.3929 | 1.0955 | 5.0065 | 1.7568 | 4.6882 | 5.0065 | 1.7568 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | H4 | 112.204 | Zn1 | C2 | H6 | 112.204 | |
| Zn1 | C2 | H7 | 112.204 | Zn1 | C3 | H5 | 112.204 | |
| Zn1 | C3 | H8 | 112.204 | Zn1 | C3 | H9 | 112.204 | |
| C2 | Zn1 | C3 | 180.000 | H4 | C2 | H6 | 106.606 | |
| H4 | C2 | H7 | 106.606 | H5 | C3 | H8 | 106.606 | |
| H5 | C3 | H9 | 106.606 | H6 | C2 | H7 | 106.606 | |
| H8 | C3 | H9 | 106.606 |