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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 | -475.662448 |
| Energy at 298.15K | -475.666444 |
| HF Energy | -474.669259 |
| Nuclear repulsion energy | 264.777325 |
| 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 | 3201 | 3026 | 0.00 | |||
| 2 | Ag | 1510 | 1428 | 0.00 | |||
| 3 | Ag | 1187 | 1122 | 0.00 | |||
| 4 | Ag | 1125 | 1064 | 0.00 | |||
| 5 | Ag | 622 | 588 | 0.00 | |||
| 6 | Ag | 360 | 341 | 0.00 | |||
| 7 | Au | 1378 | 1303 | 41.25 | |||
| 8 | Au | 1169 | 1106 | 413.33 | |||
| 9 | Au | 208 | 196 | 2.63 | |||
| 10 | Au | 88 | 84 | 2.69 | |||
| 11 | Bg | 1410 | 1333 | 0.00 | |||
| 12 | Bg | 1136 | 1074 | 0.00 | |||
| 13 | Bg | 486 | 460 | 0.00 | |||
| 14 | Bu | 3210 | 3035 | 29.37 | |||
| 15 | Bu | 1345 | 1272 | 31.71 | |||
| 16 | Bu | 1139 | 1077 | 228.36 | |||
| 17 | Bu | 532 | 503 | 11.72 | |||
| 18 | Bu | 419 | 396 | 56.99 |
| A | B | C |
|---|---|---|
| 0.16781 | 0.10444 | 0.06817 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.250 | 0.719 | 0.000 |
| C2 | 0.250 | -0.719 | 0.000 |
| H3 | -1.336 | 0.791 | 0.000 |
| H4 | 1.336 | -0.791 | 0.000 |
| F5 | 0.250 | 1.347 | 1.107 |
| F6 | 0.250 | 1.347 | -1.107 |
| F7 | -0.250 | -1.347 | 1.107 |
| F8 | -0.250 | -1.347 | -1.107 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5214 | 1.0886 | 2.1889 | 1.3677 | 1.3677 | 2.3438 | 2.3438 | C2 | 1.5214 | 2.1889 | 1.0886 | 2.3438 | 2.3438 | 1.3677 | 1.3677 | H3 | 1.0886 | 2.1889 | 3.1046 | 2.0124 | 2.0124 | 2.6412 | 2.6412 | H4 | 2.1889 | 1.0886 | 3.1046 | 2.6412 | 2.6412 | 2.0124 | 2.0124 | F5 | 1.3677 | 2.3438 | 2.0124 | 2.6412 | 2.2145 | 2.7403 | 3.5232 | F6 | 1.3677 | 2.3438 | 2.0124 | 2.6412 | 2.2145 | 3.5232 | 2.7403 | F7 | 2.3438 | 1.3677 | 2.6412 | 2.0124 | 2.7403 | 3.5232 | 2.2145 | F8 | 2.3438 | 1.3677 | 2.6412 | 2.0124 | 3.5232 | 2.7403 | 2.2145 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.951 | C1 | C2 | F7 | 108.325 | |
| C1 | C2 | F8 | 108.325 | C2 | C1 | H3 | 112.951 | |
| C2 | C1 | F5 | 108.325 | C2 | C1 | F6 | 108.325 | |
| H3 | C1 | F5 | 109.503 | H3 | C1 | F6 | 109.503 | |
| H4 | C2 | F7 | 109.503 | H4 | C2 | F8 | 109.503 | |
| F5 | C1 | F6 | 108.110 | F7 | C2 | F8 | 108.110 |