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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 | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -476.196439 |
| Energy at 298.15K | -476.200461 |
| HF Energy | -474.841837 |
| Nuclear repulsion energy | 266.555568 |
| 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 | 3151 | 3003 | 0.00 | |||
| 2 | Ag | 1492 | 1422 | 0.00 | |||
| 3 | Ag | 1183 | 1127 | 0.00 | |||
| 4 | Ag | 1128 | 1075 | 0.00 | |||
| 5 | Ag | 630 | 600 | 0.00 | |||
| 6 | Ag | 364 | 347 | 0.00 | |||
| 7 | Au | 1367 | 1302 | 25.73 | |||
| 8 | Au | 1166 | 1111 | 408.08 | |||
| 9 | Au | 207 | 197 | 2.00 | |||
| 10 | Au | 86 | 82 | 2.27 | |||
| 11 | Bg | 1396 | 1331 | 0.00 | |||
| 12 | Bg | 1128 | 1075 | 0.00 | |||
| 13 | Bg | 488 | 465 | 0.00 | |||
| 14 | Bu | 3162 | 3013 | 28.00 | |||
| 15 | Bu | 1343 | 1279 | 23.18 | |||
| 16 | Bu | 1147 | 1093 | 215.99 | |||
| 17 | Bu | 543 | 517 | 9.33 | |||
| 18 | Bu | 413 | 393 | 47.95 |
| A | B | C |
|---|---|---|
| 0.17080 | 0.10533 | 0.06898 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.246 | 0.719 | 0.000 |
| C2 | 0.246 | -0.719 | 0.000 |
| H3 | -1.333 | 0.782 | 0.000 |
| H4 | 1.333 | -0.782 | 0.000 |
| F5 | 0.246 | 1.342 | 1.097 |
| F6 | 0.246 | 1.342 | -1.097 |
| F7 | -0.246 | -1.342 | 1.097 |
| F8 | -0.246 | -1.342 | -1.097 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5193 | 1.0888 | 2.1783 | 1.3543 | 1.3543 | 2.3345 | 2.3345 | C2 | 1.5193 | 2.1783 | 1.0888 | 2.3345 | 2.3345 | 1.3543 | 1.3543 | H3 | 1.0888 | 2.1783 | 3.0908 | 2.0023 | 2.0023 | 2.6263 | 2.6263 | H4 | 2.1783 | 1.0888 | 3.0908 | 2.6263 | 2.6263 | 2.0023 | 2.0023 | F5 | 1.3543 | 2.3345 | 2.0023 | 2.6263 | 2.1949 | 2.7280 | 3.5014 | F6 | 1.3543 | 2.3345 | 2.0023 | 2.6263 | 2.1949 | 3.5014 | 2.7280 | F7 | 2.3345 | 1.3543 | 2.6263 | 2.0023 | 2.7280 | 3.5014 | 2.1949 | F8 | 2.3345 | 1.3543 | 2.6263 | 2.0023 | 3.5014 | 2.7280 | 2.1949 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.229 | C1 | C2 | F7 | 108.526 | |
| C1 | C2 | F8 | 108.526 | C2 | C1 | H3 | 112.229 | |
| C2 | C1 | F5 | 108.526 | C2 | C1 | F6 | 108.526 | |
| H3 | C1 | F5 | 109.605 | H3 | C1 | F6 | 109.605 | |
| H4 | C2 | F7 | 109.605 | H4 | C2 | F8 | 109.605 | |
| F5 | C1 | F6 | 108.259 | F7 | C2 | F8 | 108.259 |