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 | -217.883411 |
Energy at 298.15K | -217.891216 |
HF Energy | -217.147418 |
Nuclear repulsion energy | 131.367477 |
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' | 3126 | 3033 | ||||
2 | A' | 3114 | 3021 | ||||
3 | A' | 3053 | 2962 | ||||
4 | A' | 3030 | 2939 | ||||
5 | A' | 1491 | 1447 | ||||
6 | A' | 1472 | 1428 | ||||
7 | A' | 1401 | 1359 | ||||
8 | A' | 1349 | 1308 | ||||
9 | A' | 1190 | 1155 | ||||
10 | A' | 1130 | 1096 | ||||
11 | A' | 947 | 919 | ||||
12 | A' | 815 | 791 | ||||
13 | A' | 469 | 455 | ||||
14 | A' | 349 | 338 | ||||
15 | A' | 254 | 247 | ||||
16 | A" | 3123 | 3030 | ||||
17 | A" | 3108 | 3015 | ||||
18 | A" | 3026 | 2936 | ||||
19 | A" | 1468 | 1424 | ||||
20 | A" | 1463 | 1419 | ||||
21 | A" | 1406 | 1364 | ||||
22 | A" | 1359 | 1318 | ||||
23 | A" | 1166 | 1131 | ||||
24 | A" | 932 | 904 | ||||
25 | A" | 919 | 891 | ||||
26 | A" | 403 | 391 | ||||
27 | A" | 209 | 203 |
A | B | C |
---|---|---|
0.28433 | 0.26652 | 0.15727 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.287 | 0.244 | 0.000 |
F2 | -0.893 | 1.044 | 0.000 |
H3 | 1.130 | 0.960 | 0.000 |
C4 | 0.287 | -0.587 | 1.278 |
C5 | 0.287 | -0.587 | -1.278 |
H6 | 1.214 | -1.186 | 1.337 |
H7 | 1.214 | -1.186 | -1.337 |
H8 | 0.234 | 0.068 | 2.164 |
H9 | 0.234 | 0.068 | -2.164 |
H10 | -0.579 | -1.271 | 1.286 |
H11 | -0.579 | -1.271 | -1.286 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4262 | 1.1056 | 1.5243 | 1.5243 | 2.1661 | 2.1661 | 2.1717 | 2.1717 | 2.1679 | 2.1679 | F2 | 1.4262 | 2.0250 | 2.3847 | 2.3847 | 3.3468 | 3.3468 | 2.6281 | 2.6281 | 2.6666 | 2.6666 | H3 | 1.1056 | 2.0250 | 2.1761 | 2.1761 | 2.5300 | 2.5300 | 2.5062 | 2.5062 | 3.0905 | 3.0905 | C4 | 1.5243 | 2.3847 | 2.1761 | 2.5560 | 1.1049 | 2.8384 | 1.1026 | 3.5039 | 1.1042 | 2.7917 | C5 | 1.5243 | 2.3847 | 2.1761 | 2.5560 | 2.8384 | 1.1049 | 3.5039 | 1.1026 | 2.7917 | 1.1042 | H6 | 2.1661 | 3.3468 | 2.5300 | 1.1049 | 2.8384 | 2.6744 | 1.7930 | 3.8456 | 1.7957 | 3.1786 | H7 | 2.1661 | 3.3468 | 2.5300 | 2.8384 | 1.1049 | 2.6744 | 3.8456 | 1.7930 | 3.1786 | 1.7957 | H8 | 2.1717 | 2.6281 | 2.5062 | 1.1026 | 3.5039 | 1.7930 | 3.8456 | 4.3277 | 1.7954 | 3.7888 | H9 | 2.1717 | 2.6281 | 2.5062 | 3.5039 | 1.1026 | 3.8456 | 1.7930 | 4.3277 | 3.7888 | 1.7954 | H10 | 2.1679 | 2.6666 | 3.0905 | 1.1042 | 2.7917 | 1.7957 | 3.1786 | 1.7954 | 3.7888 | 2.5721 | H11 | 2.1679 | 2.6666 | 3.0905 | 2.7917 | 1.1042 | 3.1786 | 1.7957 | 3.7888 | 1.7954 | 2.5721 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.497 | C1 | C4 | H10 | 110.105 | |
C1 | C5 | H7 | 109.916 | C1 | C5 | H9 | 110.497 | |
C1 | C5 | H11 | 110.105 | F2 | C1 | H3 | 105.533 | |
F2 | C1 | C4 | 107.800 | F2 | C1 | C5 | 107.800 | |
H3 | C1 | C4 | 110.663 | H3 | C1 | C5 | 110.663 | |
C4 | C1 | C5 | 113.948 | H7 | C5 | H9 | 108.631 | |
H7 | C5 | H11 | 108.751 | H8 | C4 | H10 | 108.899 | |
H9 | C5 | H11 | 108.899 |