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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 | -1857.505071 |
| Energy at 298.15K | -1857.510628 |
| Nuclear repulsion energy | 165.957997 |
| 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' | 3113 | 2924 | 0.00 | |||
| 2 | A1' | 1259 | 1182 | 0.00 | |||
| 3 | A1' | 518 | 487 | 0.00 | |||
| 4 | A1" | 40 | 38 | 0.00 | |||
| 5 | A2" | 3111 | 2922 | 38.15 | |||
| 6 | A2" | 1259 | 1182 | 8.01 | |||
| 7 | A2" | 631 | 593 | 39.41 | |||
| 8 | E' | 3216 | 3021 | 22.96 | |||
| 8 | E' | 3216 | 3021 | 22.96 | |||
| 9 | E' | 1502 | 1411 | 2.01 | |||
| 9 | E' | 1502 | 1411 | 2.01 | |||
| 10 | E' | 761 | 715 | 50.40 | |||
| 10 | E' | 761 | 715 | 50.40 | |||
| 11 | E' | 138 | 130 | 2.25 | |||
| 11 | E' | 138 | 130 | 2.25 | |||
| 12 | E" | 3217 | 3021 | 0.00 | |||
| 12 | E" | 3217 | 3021 | 0.00 | |||
| 13 | E" | 1497 | 1406 | 0.00 | |||
| 13 | E" | 1497 | 1406 | 0.00 | |||
| 14 | E" | 662 | 622 | 0.00 | |||
| 14 | E" | 662 | 622 | 0.00 |
| A | B | C |
|---|---|---|
| 2.68990 | 0.13497 | 0.13497 |
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 | 1.929 |
| C3 | 0.000 | 0.000 | -1.929 |
| H4 | 0.000 | 1.018 | 2.318 |
| H5 | 0.000 | 1.018 | -2.318 |
| H6 | -0.882 | -0.509 | 2.318 |
| H7 | 0.882 | -0.509 | 2.318 |
| H8 | 0.882 | -0.509 | -2.318 |
| H9 | -0.882 | -0.509 | -2.318 |
| Zn1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Zn1 | 1.9287 | 1.9287 | 2.5318 | 2.5318 | 2.5318 | 2.5318 | 2.5318 | 2.5318 | C2 | 1.9287 | 3.8574 | 1.0900 | 4.3671 | 1.0900 | 1.0900 | 4.3671 | 4.3671 | C3 | 1.9287 | 3.8574 | 4.3671 | 1.0900 | 4.3671 | 4.3671 | 1.0900 | 1.0900 | H4 | 2.5318 | 1.0900 | 4.3671 | 4.6363 | 1.7633 | 1.7633 | 4.9603 | 4.9603 | H5 | 2.5318 | 4.3671 | 1.0900 | 4.6363 | 4.9603 | 4.9603 | 1.7633 | 1.7633 | H6 | 2.5318 | 1.0900 | 4.3671 | 1.7633 | 4.9603 | 1.7633 | 4.9603 | 4.6363 | H7 | 2.5318 | 1.0900 | 4.3671 | 1.7633 | 4.9603 | 1.7633 | 4.6363 | 4.9603 | H8 | 2.5318 | 4.3671 | 1.0900 | 4.9603 | 1.7633 | 4.9603 | 4.6363 | 1.7633 | H9 | 2.5318 | 4.3671 | 1.0900 | 4.9603 | 1.7633 | 4.6363 | 4.9603 | 1.7633 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | H4 | 110.935 | Zn1 | C2 | H6 | 110.935 | |
| Zn1 | C2 | H7 | 110.935 | Zn1 | C3 | H5 | 110.935 | |
| Zn1 | C3 | H8 | 110.935 | Zn1 | C3 | H9 | 110.935 | |
| C2 | Zn1 | C3 | 180.000 | H4 | C2 | H6 | 107.969 | |
| H4 | C2 | H7 | 107.969 | H5 | C3 | H8 | 107.969 | |
| H5 | C3 | H9 | 107.969 | H6 | C2 | H7 | 107.969 | |
| H8 | C3 | H9 | 107.969 |