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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 | -475.875452 |
| Energy at 298.15K | -475.879355 |
| HF Energy | -474.707521 |
| Nuclear repulsion energy | 263.152027 |
| 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 | 3132 | 3055 | ||||
| 2 | Ag | 1456 | 1420 | ||||
| 3 | Ag | 1159 | 1130 | ||||
| 4 | Ag | 1083 | 1057 | ||||
| 5 | Ag | 601 | 586 | ||||
| 6 | Ag | 351 | 343 | ||||
| 7 | Au | 1323 | 1290 | ||||
| 8 | Au | 1110 | 1083 | ||||
| 9 | Au | 202 | 197 | ||||
| 10 | Au | 85 | 83 | ||||
| 11 | Bg | 1353 | 1320 | ||||
| 12 | Bg | 1070 | 1043 | ||||
| 13 | Bg | 472 | 461 | ||||
| 14 | Bu | 3140 | 3062 | ||||
| 15 | Bu | 1297 | 1264 | ||||
| 16 | Bu | 1092 | 1065 | ||||
| 17 | Bu | 515 | 502 | ||||
| 18 | Bu | 401 | 391 |
| A | B | C |
|---|---|---|
| 0.16604 | 0.10307 | 0.06736 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.251 | 0.722 | 0.000 |
| C2 | 0.251 | -0.722 | 0.000 |
| H3 | -1.350 | 0.795 | 0.000 |
| H4 | 1.350 | -0.795 | 0.000 |
| F5 | 0.251 | 1.356 | 1.113 |
| F6 | 0.251 | 1.356 | -1.113 |
| F7 | -0.251 | -1.356 | 1.113 |
| F8 | -0.251 | -1.356 | -1.113 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5281 | 1.1017 | 2.2057 | 1.3761 | 1.3761 | 2.3572 | 2.3572 | C2 | 1.5281 | 2.2057 | 1.1017 | 2.3572 | 2.3572 | 1.3761 | 1.3761 | H3 | 1.1017 | 2.2057 | 3.1341 | 2.0293 | 2.0293 | 2.6601 | 2.6601 | H4 | 2.2057 | 1.1017 | 3.1341 | 2.6601 | 2.6601 | 2.0293 | 2.0293 | F5 | 1.3761 | 2.3572 | 2.0293 | 2.6601 | 2.2258 | 2.7589 | 3.5447 | F6 | 1.3761 | 2.3572 | 2.0293 | 2.6601 | 2.2258 | 3.5447 | 2.7589 | F7 | 2.3572 | 1.3761 | 2.6601 | 2.0293 | 2.7589 | 3.5447 | 2.2258 | F8 | 2.3572 | 1.3761 | 2.6601 | 2.0293 | 3.5447 | 2.7589 | 2.2258 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 113.013 | C1 | C2 | F7 | 108.405 | |
| C1 | C2 | F8 | 108.405 | C2 | C1 | H3 | 113.013 | |
| C2 | C1 | F5 | 108.405 | C2 | C1 | F6 | 108.405 | |
| H3 | C1 | F5 | 109.471 | H3 | C1 | F6 | 109.471 | |
| H4 | C2 | F7 | 109.471 | H4 | C2 | F8 | 109.471 | |
| F5 | C1 | F6 | 107.944 | F7 | C2 | F8 | 107.944 |