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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 | -217.739632 |
| Energy at 298.15K | -217.747522 |
| HF Energy | -217.117384 |
| Nuclear repulsion energy | 132.160760 |
| 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' | 3160 | 3017 | ||||
| 2 | A' | 3153 | 3010 | ||||
| 3 | A' | 3067 | 2929 | ||||
| 4 | A' | 3059 | 2921 | ||||
| 5 | A' | 1554 | 1484 | ||||
| 6 | A' | 1537 | 1467 | ||||
| 7 | A' | 1461 | 1395 | ||||
| 8 | A' | 1410 | 1346 | ||||
| 9 | A' | 1234 | 1178 | ||||
| 10 | A' | 1183 | 1129 | ||||
| 11 | A' | 981 | 936 | ||||
| 12 | A' | 843 | 805 | ||||
| 13 | A' | 480 | 459 | ||||
| 14 | A' | 354 | 338 | ||||
| 15 | A' | 272 | 259 | ||||
| 16 | A" | 3157 | 3015 | ||||
| 17 | A" | 3146 | 3004 | ||||
| 18 | A" | 3064 | 2925 | ||||
| 19 | A" | 1532 | 1463 | ||||
| 20 | A" | 1526 | 1457 | ||||
| 21 | A" | 1460 | 1394 | ||||
| 22 | A" | 1414 | 1350 | ||||
| 23 | A" | 1196 | 1142 | ||||
| 24 | A" | 970 | 926 | ||||
| 25 | A" | 949 | 906 | ||||
| 26 | A" | 405 | 387 | ||||
| 27 | A" | 230 | 220 |
| A | B | C |
|---|---|---|
| 0.28913 | 0.26853 | 0.15923 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.287 | 0.245 | 0.000 |
| F2 | -0.888 | 1.031 | 0.000 |
| H3 | 1.132 | 0.950 | 0.000 |
| C4 | 0.287 | -0.581 | 1.273 |
| C5 | 0.287 | -0.581 | -1.273 |
| H6 | 1.201 | -1.186 | 1.343 |
| H7 | 1.201 | -1.186 | -1.343 |
| H8 | 0.231 | 0.074 | 2.151 |
| H9 | 0.231 | 0.074 | -2.151 |
| H10 | -0.582 | -1.252 | 1.281 |
| H11 | -0.582 | -1.252 | -1.281 |
| C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4142 | 1.1007 | 1.5177 | 1.5177 | 2.1642 | 2.1642 | 2.1580 | 2.1580 | 2.1531 | 2.1531 | F2 | 1.4142 | 2.0221 | 2.3670 | 2.3670 | 3.3289 | 3.3289 | 2.6065 | 2.6065 | 2.6362 | 2.6362 | H3 | 1.1007 | 2.0221 | 2.1633 | 2.1633 | 2.5234 | 2.5234 | 2.4908 | 2.4908 | 3.0702 | 3.0702 | C4 | 1.5177 | 2.3670 | 2.1633 | 2.5465 | 1.0978 | 2.8360 | 1.0963 | 3.4864 | 1.0973 | 2.7802 | C5 | 1.5177 | 2.3670 | 2.1633 | 2.5465 | 2.8360 | 1.0978 | 3.4864 | 1.0963 | 2.7802 | 1.0973 | H6 | 2.1642 | 3.3289 | 2.5234 | 1.0978 | 2.8360 | 2.6850 | 1.7834 | 3.8378 | 1.7844 | 3.1724 | H7 | 2.1642 | 3.3289 | 2.5234 | 2.8360 | 1.0978 | 2.6850 | 3.8378 | 1.7834 | 3.1724 | 1.7844 | H8 | 2.1580 | 2.6065 | 2.4908 | 1.0963 | 3.4864 | 1.7834 | 3.8378 | 4.3010 | 1.7815 | 3.7676 | H9 | 2.1580 | 2.6065 | 2.4908 | 3.4864 | 1.0963 | 3.8378 | 1.7834 | 4.3010 | 3.7676 | 1.7815 | H10 | 2.1531 | 2.6362 | 3.0702 | 1.0973 | 2.7802 | 1.7844 | 3.1724 | 1.7815 | 3.7676 | 2.5624 | H11 | 2.1531 | 2.6362 | 3.0702 | 2.7802 | 1.0973 | 3.1724 | 1.7844 | 3.7676 | 1.7815 | 2.5624 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | H8 | 110.246 | C1 | C4 | H10 | 109.800 | |
| C1 | C5 | H7 | 110.646 | C1 | C5 | H9 | 110.246 | |
| C1 | C5 | H11 | 109.800 | F2 | C1 | H3 | 106.368 | |
| F2 | C1 | C4 | 107.623 | F2 | C1 | C5 | 107.623 | |
| H3 | C1 | C4 | 110.401 | H3 | C1 | C5 | 110.401 | |
| C4 | C1 | C5 | 114.058 | H7 | C5 | H9 | 108.735 | |
| H7 | C5 | H11 | 108.759 | H8 | C4 | H10 | 108.607 | |
| H9 | C5 | H11 | 108.607 |