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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 | -1857.372956 |
| Energy at 298.15K | -1857.378436 |
| Nuclear repulsion energy | 164.495442 |
| 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' | 3079 | 2911 | 0.00 | |||
| 2 | A1' | 1261 | 1192 | 0.00 | |||
| 3 | A1' | 507 | 479 | 0.00 | |||
| 4 | A1" | 34 | 32 | 0.00 | |||
| 5 | A2" | 3077 | 2909 | 54.34 | |||
| 6 | A2" | 1260 | 1192 | 3.44 | |||
| 7 | A2" | 615 | 582 | 37.48 | |||
| 8 | E' | 3167 | 2994 | 39.35 | |||
| 8 | E' | 3167 | 2994 | 39.35 | |||
| 9 | E' | 1507 | 1425 | 1.41 | |||
| 9 | E' | 1507 | 1425 | 1.41 | |||
| 10 | E' | 739 | 699 | 49.64 | |||
| 10 | E' | 739 | 699 | 49.64 | |||
| 11 | E' | 134 | 127 | 2.87 | |||
| 11 | E' | 134 | 127 | 2.87 | |||
| 12 | E" | 3167 | 2994 | 0.00 | |||
| 12 | E" | 3167 | 2994 | 0.00 | |||
| 13 | E" | 1502 | 1420 | 0.00 | |||
| 13 | E" | 1502 | 1420 | 0.00 | |||
| 14 | E" | 645 | 609 | 0.00 | |||
| 14 | E" | 645 | 609 | 0.00 |
| A | B | C |
|---|---|---|
| 2.67756 | 0.13235 | 0.13235 |
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 | 1.948 |
| C3 | 0.000 | 0.000 | -1.948 |
| H4 | 0.000 | 1.020 | 2.340 |
| H5 | 0.000 | 1.020 | -2.340 |
| H6 | -0.884 | -0.510 | 2.340 |
| H7 | 0.884 | -0.510 | 2.340 |
| H8 | 0.884 | -0.510 | -2.340 |
| H9 | -0.884 | -0.510 | -2.340 |
| Zn1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Zn1 | 1.9483 | 1.9483 | 2.5532 | 2.5532 | 2.5532 | 2.5532 | 2.5532 | 2.5532 | C2 | 1.9483 | 3.8966 | 1.0931 | 4.4084 | 1.0931 | 1.0931 | 4.4084 | 4.4084 | C3 | 1.9483 | 3.8966 | 4.4084 | 1.0931 | 4.4084 | 4.4084 | 1.0931 | 1.0931 | H4 | 2.5532 | 1.0931 | 4.4084 | 4.6808 | 1.7673 | 1.7673 | 5.0033 | 5.0033 | H5 | 2.5532 | 4.4084 | 1.0931 | 4.6808 | 5.0033 | 5.0033 | 1.7673 | 1.7673 | H6 | 2.5532 | 1.0931 | 4.4084 | 1.7673 | 5.0033 | 1.7673 | 5.0033 | 4.6808 | H7 | 2.5532 | 1.0931 | 4.4084 | 1.7673 | 5.0033 | 1.7673 | 4.6808 | 5.0033 | H8 | 2.5532 | 4.4084 | 1.0931 | 5.0033 | 1.7673 | 5.0033 | 4.6808 | 1.7673 | H9 | 2.5532 | 4.4084 | 1.0931 | 5.0033 | 1.7673 | 4.6808 | 5.0033 | 1.7673 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Zn1 | C2 | H4 | 111.020 | Zn1 | C2 | H6 | 111.020 | |
| Zn1 | C2 | H7 | 111.020 | Zn1 | C3 | H5 | 111.020 | |
| Zn1 | C3 | H8 | 111.020 | Zn1 | C3 | H9 | 111.020 | |
| C2 | Zn1 | C3 | 180.000 | H4 | C2 | H6 | 107.879 | |
| H4 | C2 | H7 | 107.879 | H5 | C3 | H8 | 107.879 | |
| H5 | C3 | H9 | 107.879 | H6 | C2 | H7 | 107.879 | |
| H8 | C3 | H9 | 107.879 |