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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -217.841519 |
| Energy at 298.15K | -217.849437 |
| HF Energy | -217.179866 |
| Nuclear repulsion energy | 132.723806 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3184 | 3026 | 26.19 | |||
| 2 | A' | 3180 | 3022 | 41.20 | |||
| 3 | A' | 3100 | 2946 | 30.64 | |||
| 4 | A' | 3084 | 2930 | 6.97 | |||
| 5 | A' | 1531 | 1455 | 6.49 | |||
| 6 | A' | 1513 | 1437 | 5.99 | |||
| 7 | A' | 1437 | 1366 | 27.17 | |||
| 8 | A' | 1412 | 1341 | 6.81 | |||
| 9 | A' | 1221 | 1160 | 11.60 | |||
| 10 | A' | 1184 | 1125 | 44.69 | |||
| 11 | A' | 986 | 937 | 36.34 | |||
| 12 | A' | 846 | 804 | 9.34 | |||
| 13 | A' | 482 | 458 | 3.37 | |||
| 14 | A' | 355 | 338 | 0.66 | |||
| 15 | A' | 275 | 261 | 0.17 | |||
| 16 | A" | 3182 | 3024 | 14.69 | |||
| 17 | A" | 3173 | 3015 | 0.00 | |||
| 18 | A" | 3081 | 2928 | 12.50 | |||
| 19 | A" | 1506 | 1431 | 0.00 | |||
| 20 | A" | 1501 | 1426 | 0.00 | |||
| 21 | A" | 1436 | 1364 | 34.90 | |||
| 22 | A" | 1389 | 1319 | 1.06 | |||
| 23 | A" | 1191 | 1131 | 12.11 | |||
| 24 | A" | 954 | 906 | 0.00 | |||
| 25 | A" | 943 | 896 | 0.28 | |||
| 26 | A" | 417 | 396 | 7.16 | |||
| 27 | A" | 218 | 207 | 0.00 |
| A | B | C |
|---|---|---|
| 0.29093 | 0.27105 | 0.16036 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.281 | 0.246 | 0.000 |
| F2 | -0.873 | 1.038 | 0.000 |
| H3 | 1.131 | 0.936 | 0.000 |
| C4 | 0.281 | -0.584 | 1.268 |
| C5 | 0.281 | -0.584 | -1.268 |
| H6 | 1.191 | -1.188 | 1.327 |
| H7 | 1.191 | -1.188 | -1.327 |
| H8 | 0.231 | 0.064 | 2.146 |
| H9 | 0.231 | 0.064 | -2.146 |
| H10 | -0.586 | -1.250 | 1.275 |
| H11 | -0.586 | -1.250 | -1.275 |
| C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3993 | 1.0956 | 1.5154 | 1.5154 | 2.1550 | 2.1550 | 2.1538 | 2.1538 | 2.1482 | 2.1482 | F2 | 1.3993 | 2.0064 | 2.3601 | 2.3601 | 3.3126 | 3.3126 | 2.6019 | 2.6019 | 2.6352 | 2.6352 | H3 | 1.0956 | 2.0064 | 2.1547 | 2.1547 | 2.5053 | 2.5053 | 2.4850 | 2.4850 | 3.0588 | 3.0588 | C4 | 1.5154 | 2.3601 | 2.1547 | 2.5359 | 1.0937 | 2.8151 | 1.0923 | 3.4749 | 1.0934 | 2.7677 | C5 | 1.5154 | 2.3601 | 2.1547 | 2.5359 | 2.8151 | 1.0937 | 3.4749 | 1.0923 | 2.7677 | 1.0934 | H6 | 2.1550 | 3.3126 | 2.5053 | 1.0937 | 2.8151 | 2.6535 | 1.7776 | 3.8140 | 1.7788 | 3.1510 | H7 | 2.1550 | 3.3126 | 2.5053 | 2.8151 | 1.0937 | 2.6535 | 3.8140 | 1.7776 | 3.1510 | 1.7788 | H8 | 2.1538 | 2.6019 | 2.4850 | 1.0923 | 3.4749 | 1.7776 | 3.8140 | 4.2912 | 1.7760 | 3.7542 | H9 | 2.1538 | 2.6019 | 2.4850 | 3.4749 | 1.0923 | 3.8140 | 1.7776 | 4.2912 | 3.7542 | 1.7760 | H10 | 2.1482 | 2.6352 | 3.0588 | 1.0934 | 2.7677 | 1.7788 | 3.1510 | 1.7760 | 3.7542 | 2.5493 | H11 | 2.1482 | 2.6352 | 3.0588 | 2.7677 | 1.0934 | 3.1510 | 1.7788 | 3.7542 | 1.7760 | 2.5493 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | H8 | 110.320 | C1 | C4 | H10 | 109.806 | |
| C1 | C5 | H7 | 110.328 | C1 | C5 | H9 | 110.320 | |
| C1 | C5 | H11 | 109.806 | F2 | C1 | H3 | 106.431 | |
| F2 | C1 | C4 | 108.069 | F2 | C1 | C5 | 108.069 | |
| H3 | C1 | C4 | 110.194 | H3 | C1 | C5 | 110.194 | |
| C4 | C1 | C5 | 113.588 | H7 | C5 | H9 | 108.816 | |
| H7 | C5 | H11 | 108.841 | H8 | C4 | H10 | 108.690 | |
| H9 | C5 | H11 | 108.690 |