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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -217.905705 |
| Energy at 298.15K | -217.913574 |
| HF Energy | -217.179348 |
| Nuclear repulsion energy | 132.265061 |
| 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' | 3142 | 3046 | ||||
| 2 | A' | 3136 | 3041 | ||||
| 3 | A' | 3061 | 2969 | ||||
| 4 | A' | 3049 | 2957 | ||||
| 5 | A' | 1521 | 1475 | ||||
| 6 | A' | 1504 | 1458 | ||||
| 7 | A' | 1432 | 1389 | ||||
| 8 | A' | 1399 | 1357 | ||||
| 9 | A' | 1213 | 1176 | ||||
| 10 | A' | 1171 | 1135 | ||||
| 11 | A' | 972 | 943 | ||||
| 12 | A' | 833 | 808 | ||||
| 13 | A' | 476 | 462 | ||||
| 14 | A' | 350 | 340 | ||||
| 15 | A' | 267 | 259 | ||||
| 16 | A" | 3139 | 3044 | ||||
| 17 | A" | 3129 | 3034 | ||||
| 18 | A" | 3046 | 2954 | ||||
| 19 | A" | 1498 | 1453 | ||||
| 20 | A" | 1492 | 1447 | ||||
| 21 | A" | 1431 | 1387 | ||||
| 22 | A" | 1382 | 1340 | ||||
| 23 | A" | 1179 | 1143 | ||||
| 24 | A" | 947 | 918 | ||||
| 25 | A" | 936 | 908 | ||||
| 26 | A" | 411 | 398 | ||||
| 27 | A" | 212 | 206 |
| A | B | C |
|---|---|---|
| 0.28932 | 0.26877 | 0.15922 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.282 | 0.246 | 0.000 |
| F2 | -0.876 | 1.040 | 0.000 |
| H3 | 1.134 | 0.939 | 0.000 |
| C4 | 0.282 | -0.585 | 1.274 |
| C5 | 0.282 | -0.585 | -1.274 |
| H6 | 1.194 | -1.192 | 1.332 |
| H7 | 1.194 | -1.192 | -1.332 |
| H8 | 0.234 | 0.067 | 2.152 |
| H9 | 0.234 | 0.067 | -2.152 |
| H10 | -0.589 | -1.252 | 1.283 |
| H11 | -0.589 | -1.252 | -1.283 |
| C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4041 | 1.0987 | 1.5211 | 1.5211 | 2.1622 | 2.1622 | 2.1603 | 2.1603 | 2.1561 | 2.1561 | F2 | 1.4041 | 2.0129 | 2.3677 | 2.3677 | 3.3233 | 3.3233 | 2.6098 | 2.6098 | 2.6426 | 2.6426 | H3 | 1.0987 | 2.0129 | 2.1618 | 2.1618 | 2.5139 | 2.5139 | 2.4907 | 2.4907 | 3.0688 | 3.0688 | C4 | 1.5211 | 2.3677 | 2.1618 | 2.5473 | 1.0972 | 2.8269 | 1.0956 | 3.4879 | 1.0967 | 2.7819 | C5 | 1.5211 | 2.3677 | 2.1618 | 2.5473 | 2.8269 | 1.0972 | 3.4879 | 1.0956 | 2.7819 | 1.0967 | H6 | 2.1622 | 3.3233 | 2.5139 | 1.0972 | 2.8269 | 2.6645 | 1.7834 | 3.8275 | 1.7850 | 3.1659 | H7 | 2.1622 | 3.3233 | 2.5139 | 2.8269 | 1.0972 | 2.6645 | 3.8275 | 1.7834 | 3.1659 | 1.7850 | H8 | 2.1603 | 2.6098 | 2.4907 | 1.0956 | 3.4879 | 1.7834 | 3.8275 | 4.3046 | 1.7814 | 3.7707 | H9 | 2.1603 | 2.6098 | 2.4907 | 3.4879 | 1.0956 | 3.8275 | 1.7834 | 4.3046 | 3.7707 | 1.7814 | H10 | 2.1561 | 2.6426 | 3.0688 | 1.0967 | 2.7819 | 1.7850 | 3.1659 | 1.7814 | 3.7707 | 2.5658 | H11 | 2.1561 | 2.6426 | 3.0688 | 2.7819 | 1.0967 | 3.1659 | 1.7850 | 3.7707 | 1.7814 | 2.5658 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | H8 | 110.235 | C1 | C4 | H10 | 109.838 | |
| C1 | C5 | H7 | 110.294 | C1 | C5 | H9 | 110.235 | |
| C1 | C5 | H11 | 109.838 | F2 | C1 | H3 | 106.441 | |
| F2 | C1 | C4 | 108.013 | F2 | C1 | C5 | 108.013 | |
| H3 | C1 | C4 | 110.174 | H3 | C1 | C5 | 110.174 | |
| C4 | C1 | C5 | 113.721 | H7 | C5 | H9 | 108.837 | |
| H7 | C5 | H11 | 108.904 | H8 | C4 | H10 | 108.695 | |
| H9 | C5 | H11 | 108.695 |