| |
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 | C2H anti | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -277.583225 |
| Energy at 298.15K | |
| HF Energy | -276.928239 |
| Nuclear repulsion energy | 125.931231 |
| 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 | 3164 | 3164 | 0.00 | |||
| 2 | Ag | 1594 | 1594 | 0.00 | |||
| 3 | Ag | 1527 | 1527 | 0.00 | |||
| 4 | Ag | 1143 | 1143 | 0.00 | |||
| 5 | Ag | 1128 | 1128 | 0.00 | |||
| 6 | Ag | 473 | 473 | 0.00 | |||
| 7 | Au | 3241 | 3241 | 65.33 | |||
| 8 | Au | 1279 | 1279 | 4.27 | |||
| 9 | Au | 839 | 839 | 0.39 | |||
| 10 | Au | 139 | 139 | 13.05 | |||
| 11 | Bg | 3218 | 3218 | 0.00 | |||
| 12 | Bg | 1344 | 1344 | 0.00 | |||
| 13 | Bg | 1226 | 1226 | 0.00 | |||
| 14 | Bu | 3168 | 3168 | 56.88 | |||
| 15 | Bu | 1603 | 1603 | 2.27 | |||
| 16 | Bu | 1410 | 1410 | 22.65 | |||
| 17 | Bu | 1147 | 1147 | 175.62 | |||
| 18 | Bu | 284 | 284 | 19.80 |
| A | B | C |
|---|---|---|
| 1.07005 | 0.12989 | 0.12111 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.426 | 0.625 | 0.000 |
| C2 | -0.426 | -0.625 | 0.000 |
| F3 | -0.426 | 1.720 | 0.000 |
| F4 | 0.426 | -1.720 | 0.000 |
| H5 | 1.054 | 0.661 | 0.887 |
| H6 | 1.054 | 0.661 | -0.887 |
| H7 | -1.054 | -0.661 | 0.887 |
| H8 | -1.054 | -0.661 | -0.887 |
| C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5124 | 1.3866 | 2.3446 | 1.0874 | 1.0874 | 2.1515 | 2.1515 | C2 | 1.5124 | 2.3446 | 1.3866 | 2.1515 | 2.1515 | 1.0874 | 1.0874 | F3 | 1.3866 | 2.3446 | 3.5429 | 2.0238 | 2.0238 | 2.6169 | 2.6169 | F4 | 2.3446 | 1.3866 | 3.5429 | 2.6169 | 2.6169 | 2.0238 | 2.0238 | H5 | 1.0874 | 2.1515 | 2.0238 | 2.6169 | 1.7739 | 2.4879 | 3.0555 | H6 | 1.0874 | 2.1515 | 2.0238 | 2.6169 | 1.7739 | 3.0555 | 2.4879 | H7 | 2.1515 | 1.0874 | 2.6169 | 2.0238 | 2.4879 | 3.0555 | 1.7739 | H8 | 2.1515 | 1.0874 | 2.6169 | 2.0238 | 3.0555 | 2.4879 | 1.7739 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.872 | C1 | C2 | H7 | 110.638 | |
| C1 | C2 | H8 | 110.638 | C2 | C1 | F3 | 107.872 | |
| C2 | C1 | H5 | 110.638 | C2 | C1 | H6 | 110.638 | |
| F3 | C1 | H5 | 109.180 | F3 | C1 | H6 | 109.180 | |
| F4 | C2 | H7 | 109.180 | F4 | C2 | H8 | 109.180 | |
| H5 | C1 | H6 | 109.297 | H7 | C2 | H8 | 109.297 |