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 | -217.884053 |
Energy at 298.15K | -217.891850 |
HF Energy | -217.147263 |
Nuclear repulsion energy | 131.292411 |
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' | 3136 | 3058 | ||||
2 | A' | 3124 | 3046 | ||||
3 | A' | 3060 | 2984 | ||||
4 | A' | 3036 | 2960 | ||||
5 | A' | 1492 | 1455 | ||||
6 | A' | 1473 | 1437 | ||||
7 | A' | 1400 | 1365 | ||||
8 | A' | 1343 | 1309 | ||||
9 | A' | 1190 | 1161 | ||||
10 | A' | 1121 | 1094 | ||||
11 | A' | 939 | 916 | ||||
12 | A' | 809 | 789 | ||||
13 | A' | 468 | 456 | ||||
14 | A' | 348 | 340 | ||||
15 | A' | 255 | 249 | ||||
16 | A" | 3133 | 3056 | ||||
17 | A" | 3117 | 3040 | ||||
18 | A" | 3033 | 2957 | ||||
19 | A" | 1469 | 1432 | ||||
20 | A" | 1464 | 1428 | ||||
21 | A" | 1405 | 1370 | ||||
22 | A" | 1359 | 1325 | ||||
23 | A" | 1167 | 1138 | ||||
24 | A" | 932 | 908 | ||||
25 | A" | 919 | 896 | ||||
26 | A" | 400 | 390 | ||||
27 | A" | 210 | 205 |
A | B | C |
---|---|---|
0.28362 | 0.26659 | 0.15710 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.289 | 0.243 | 0.000 |
F2 | -0.898 | 1.043 | 0.000 |
H3 | 1.128 | 0.963 | 0.000 |
C4 | 0.289 | -0.586 | 1.278 |
C5 | 0.289 | -0.586 | -1.278 |
H6 | 1.216 | -1.184 | 1.338 |
H7 | 1.216 | -1.184 | -1.338 |
H8 | 0.234 | 0.068 | 2.163 |
H9 | 0.234 | 0.068 | -2.163 |
H10 | -0.576 | -1.272 | 1.285 |
H11 | -0.576 | -1.272 | -1.285 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4315 | 1.1053 | 1.5234 | 1.5234 | 2.1646 | 2.1646 | 2.1708 | 2.1708 | 2.1667 | 2.1667 | F2 | 1.4315 | 2.0273 | 2.3869 | 2.3869 | 3.3496 | 3.3496 | 2.6291 | 2.6291 | 2.6672 | 2.6672 | H3 | 1.1053 | 2.0273 | 2.1764 | 2.1764 | 2.5313 | 2.5313 | 2.5058 | 2.5058 | 3.0901 | 3.0901 | C4 | 1.5234 | 2.3869 | 2.1764 | 2.5555 | 1.1046 | 2.8385 | 1.1021 | 3.5029 | 1.1037 | 2.7904 | C5 | 1.5234 | 2.3869 | 2.1764 | 2.5555 | 2.8385 | 1.1046 | 3.5029 | 1.1021 | 2.7904 | 1.1037 | H6 | 2.1646 | 3.3496 | 2.5313 | 1.1046 | 2.8385 | 2.6754 | 1.7924 | 3.8454 | 1.7951 | 3.1778 | H7 | 2.1646 | 3.3496 | 2.5313 | 2.8385 | 1.1046 | 2.6754 | 3.8454 | 1.7924 | 3.1778 | 1.7951 | H8 | 2.1708 | 2.6291 | 2.5058 | 1.1021 | 3.5029 | 1.7924 | 3.8454 | 4.3261 | 1.7949 | 3.7869 | H9 | 2.1708 | 2.6291 | 2.5058 | 3.5029 | 1.1021 | 3.8454 | 1.7924 | 4.3261 | 3.7869 | 1.7949 | H10 | 2.1667 | 2.6672 | 3.0901 | 1.1037 | 2.7904 | 1.7951 | 3.1778 | 1.7949 | 3.7869 | 2.5702 | H11 | 2.1667 | 2.6672 | 3.0901 | 2.7904 | 1.1037 | 3.1778 | 1.7951 | 3.7869 | 1.7949 | 2.5702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.521 | C1 | C4 | H10 | 110.098 | |
C1 | C5 | H7 | 109.885 | C1 | C5 | H9 | 110.521 | |
C1 | C5 | H11 | 110.098 | F2 | C1 | H3 | 105.371 | |
F2 | C1 | C4 | 107.719 | F2 | C1 | C5 | 107.719 | |
H3 | C1 | C4 | 110.772 | H3 | C1 | C5 | 110.772 | |
C4 | C1 | C5 | 114.021 | H7 | C5 | H9 | 108.627 | |
H7 | C5 | H11 | 108.754 | H8 | C4 | H10 | 108.913 | |
H9 | C5 | H11 | 108.913 |