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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 | -107.993365 |
| Energy at 298.15K | -107.997014 |
| HF Energy | -107.439945 |
| Nuclear repulsion energy | 144.167549 |
| 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 | 3216 | 3108 | 0.00 | |||
| 2 | Ag | 1440 | 1392 | 0.00 | |||
| 3 | Ag | 1150 | 1111 | 0.00 | |||
| 4 | Ag | 1010 | 976 | 0.00 | |||
| 5 | Ag | 553 | 535 | 0.00 | |||
| 6 | Ag | 329 | 318 | 0.00 | |||
| 7 | Au | 1307 | 1263 | 11.85 | |||
| 8 | Au | 1027 | 992 | 333.46 | |||
| 9 | Au | 196 | 189 | 4.96 | |||
| 10 | Au | 69 | 67 | 4.66 | |||
| 11 | Bg | 1340 | 1295 | 0.00 | |||
| 12 | Bg | 992 | 958 | 0.00 | |||
| 13 | Bg | 441 | 427 | 0.00 | |||
| 14 | Bu | 3225 | 3117 | 32.27 | |||
| 15 | Bu | 1291 | 1248 | 24.21 | |||
| 16 | Bu | 1009 | 975 | 174.27 | |||
| 17 | Bu | 468 | 453 | 16.01 | |||
| 18 | Bu | 391 | 377 | 80.73 |
| A | B | C |
|---|---|---|
| 0.15358 | 0.09678 | 0.06286 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.266 | 0.733 | 0.000 |
| C2 | 0.266 | -0.733 | 0.000 |
| H3 | -1.363 | 0.827 | 0.000 |
| H4 | 1.363 | -0.827 | 0.000 |
| F5 | 0.266 | 1.401 | 1.158 |
| F6 | 0.266 | 1.401 | -1.158 |
| F7 | -0.266 | -1.401 | 1.158 |
| F8 | -0.266 | -1.401 | -1.158 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5587 | 1.1011 | 2.2546 | 1.4386 | 1.4386 | 2.4275 | 2.4275 | C2 | 1.5587 | 2.2546 | 1.1011 | 2.4275 | 2.4275 | 1.4386 | 1.4386 | H3 | 1.1011 | 2.2546 | 3.1877 | 2.0790 | 2.0790 | 2.7397 | 2.7397 | H4 | 2.2546 | 1.1011 | 3.1877 | 2.7397 | 2.7397 | 2.0790 | 2.0790 | F5 | 1.4386 | 2.4275 | 2.0790 | 2.7397 | 2.3158 | 2.8516 | 3.6735 | F6 | 1.4386 | 2.4275 | 2.0790 | 2.7397 | 2.3158 | 3.6735 | 2.8516 | F7 | 2.4275 | 1.4386 | 2.7397 | 2.0790 | 2.8516 | 3.6735 | 2.3158 | F8 | 2.4275 | 1.4386 | 2.7397 | 2.0790 | 3.6735 | 2.8516 | 2.3158 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 114.822 | C1 | C2 | F7 | 108.103 | |
| C1 | C2 | F8 | 108.103 | C2 | C1 | H3 | 114.822 | |
| C2 | C1 | F5 | 108.103 | C2 | C1 | F6 | 108.103 | |
| H3 | C1 | F5 | 109.172 | H3 | C1 | F6 | 109.172 | |
| H4 | C2 | F7 | 109.172 | H4 | C2 | F8 | 109.172 | |
| F5 | C1 | F6 | 107.202 | F7 | C2 | F8 | 107.202 |