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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 | -1848.312041 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 165.410767 |
| 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' | 3087 | 2885 | 0.00 | |||
| 2 | A1' | 1385 | 1294 | 0.00 | |||
| 3 | A1' | 534 | 499 | 0.00 | |||
| 4 | A1" | 26 | 25 | 0.00 | |||
| 5 | A2" | 3084 | 2881 | 32.32 | |||
| 6 | A2" | 1374 | 1284 | 23.96 | |||
| 7 | A2" | 586 | 548 | 29.05 | |||
| 8 | E' | 3144 | 2938 | 47.43 | |||
| 8 | E' | 3144 | 2938 | 47.43 | |||
| 9 | E' | 1552 | 1450 | 2.96 | |||
| 9 | E' | 1552 | 1450 | 2.96 | |||
| 10 | E' | 775 | 724 | 114.00 | |||
| 10 | E' | 775 | 724 | 114.00 | |||
| 11 | E' | 89i | 83i | 5.78 | |||
| 11 | E' | 89i | 83i | 5.78 | |||
| 12 | E" | 3144 | 2938 | 0.00 | |||
| 12 | E" | 3144 | 2938 | 0.00 | |||
| 13 | E" | 1551 | 1449 | 0.00 | |||
| 13 | E" | 1551 | 1449 | 0.00 | |||
| 14 | E" | 661 | 617 | 0.00 | |||
| 14 | E" | 661 | 617 | 0.00 |
| A | B | C |
|---|---|---|
| 2.70410 | 0.13403 | 0.13403 |
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 | 1.931 |
| C3 | 0.000 | 0.000 | -1.931 |
| H4 | 0.000 | 1.015 | 2.342 |
| H5 | 0.000 | 1.015 | -2.342 |
| H6 | -0.879 | -0.508 | 2.342 |
| H7 | 0.879 | -0.508 | 2.342 |
| H8 | 0.879 | -0.508 | -2.342 |
| H9 | -0.879 | -0.508 | -2.342 |
| Zn1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Zn1 | 1.9309 | 1.9309 | 2.5529 | 2.5529 | 2.5529 | 2.5529 | 2.5529 | 2.5529 | C2 | 1.9309 | 3.8618 | 1.0955 | 4.3922 | 1.0955 | 1.0955 | 4.3922 | 4.3922 | C3 | 1.9309 | 3.8618 | 4.3922 | 1.0955 | 4.3922 | 4.3922 | 1.0955 | 1.0955 | H4 | 2.5529 | 1.0955 | 4.3922 | 4.6846 | 1.7587 | 1.7587 | 5.0038 | 5.0038 | H5 | 2.5529 | 4.3922 | 1.0955 | 4.6846 | 5.0038 | 5.0038 | 1.7587 | 1.7587 | H6 | 2.5529 | 1.0955 | 4.3922 | 1.7587 | 5.0038 | 1.7587 | 5.0038 | 4.6846 | H7 | 2.5529 | 1.0955 | 4.3922 | 1.7587 | 5.0038 | 1.7587 | 4.6846 | 5.0038 | H8 | 2.5529 | 4.3922 | 1.0955 | 5.0038 | 1.7587 | 5.0038 | 4.6846 | 1.7587 | H9 | 2.5529 | 4.3922 | 1.0955 | 5.0038 | 1.7587 | 4.6846 | 5.0038 | 1.7587 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | H4 | 112.057 | Zn1 | C2 | H6 | 112.057 | |
| Zn1 | C2 | H7 | 112.057 | Zn1 | C3 | H5 | 112.057 | |
| Zn1 | C3 | H8 | 112.057 | Zn1 | C3 | H9 | 112.057 | |
| C2 | Zn1 | C3 | 180.000 | H4 | C2 | H6 | 106.767 | |
| H4 | C2 | H7 | 106.767 | H5 | C3 | H8 | 106.767 | |
| H5 | C3 | H9 | 106.767 | H6 | C2 | H7 | 106.767 | |
| H8 | C3 | H9 | 106.767 |