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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H anti | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -277.274738 |
| Energy at 298.15K | |
| HF Energy | -276.838493 |
| Nuclear repulsion energy | 122.761678 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3110 | 3110 | 0.00 | |||
| 2 | Ag | 1587 | 1587 | 0.00 | |||
| 3 | Ag | 1485 | 1485 | 0.00 | |||
| 4 | Ag | 1113 | 1113 | 0.00 | |||
| 5 | Ag | 1035 | 1035 | 0.00 | |||
| 6 | Ag | 446 | 446 | 0.00 | |||
| 7 | Au | 3186 | 3186 | 50.46 | |||
| 8 | Au | 1224 | 1224 | 3.82 | |||
| 9 | Au | 847 | 847 | 0.02 | |||
| 10 | Au | 129 | 129 | 20.81 | |||
| 11 | Bg | 3162 | 3162 | 0.00 | |||
| 12 | Bg | 1334 | 1334 | 0.00 | |||
| 13 | Bg | 1178 | 1178 | 0.00 | |||
| 14 | Bu | 3115 | 3115 | 37.15 | |||
| 15 | Bu | 1596 | 1596 | 1.91 | |||
| 16 | Bu | 1386 | 1386 | 10.98 | |||
| 17 | Bu | 1046 | 1046 | 115.41 | |||
| 18 | Bu | 270 | 270 | 29.30 |
| A | B | C |
|---|---|---|
| 1.02301 | 0.12353 | 0.11512 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.443 | 0.622 | 0.000 |
| C2 | -0.443 | -0.622 | 0.000 |
| F3 | -0.443 | 1.767 | 0.000 |
| F4 | 0.443 | -1.767 | 0.000 |
| H5 | 1.067 | 0.671 | 0.898 |
| H6 | 1.067 | 0.671 | -0.898 |
| H7 | -1.067 | -0.671 | 0.898 |
| H8 | -1.067 | -0.671 | -0.898 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5260 | 1.4476 | 2.3883 | 1.0951 | 1.0951 | 2.1812 | 2.1812 | C2 | 1.5260 | 2.3883 | 1.4476 | 2.1812 | 2.1812 | 1.0951 | 1.0951 | F3 | 1.4476 | 2.3883 | 3.6428 | 2.0705 | 2.0705 | 2.6722 | 2.6722 | F4 | 2.3883 | 1.4476 | 3.6428 | 2.6722 | 2.6722 | 2.0705 | 2.0705 | H5 | 1.0951 | 2.1812 | 2.0705 | 2.6722 | 1.7961 | 2.5216 | 3.0959 | H6 | 1.0951 | 2.1812 | 2.0705 | 2.6722 | 1.7961 | 3.0959 | 2.5216 | H7 | 2.1812 | 1.0951 | 2.6722 | 2.0705 | 2.5216 | 3.0959 | 1.7961 | H8 | 2.1812 | 1.0951 | 2.6722 | 2.0705 | 3.0959 | 2.5216 | 1.7961 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 106.838 | C1 | C2 | H7 | 111.586 | |
| C1 | C2 | H8 | 111.586 | C2 | C1 | F3 | 106.838 | |
| C2 | C1 | H5 | 111.586 | C2 | C1 | H6 | 111.586 | |
| F3 | C1 | H5 | 108.238 | F3 | C1 | H6 | 108.238 | |
| F4 | C2 | H7 | 108.238 | F4 | C2 | H8 | 108.238 | |
| H5 | C1 | H6 | 110.185 | H7 | C2 | H8 | 110.185 |