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 | -217.849589 |
Energy at 298.15K | -217.857464 |
HF Energy | -217.168546 |
Nuclear repulsion energy | 132.285324 |
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' | 3119 | 3002 | ||||
2 | A' | 3114 | 2997 | ||||
3 | A' | 3043 | 2929 | ||||
4 | A' | 3032 | 2919 | ||||
5 | A' | 1532 | 1474 | ||||
6 | A' | 1513 | 1457 | ||||
7 | A' | 1444 | 1390 | ||||
8 | A' | 1401 | 1349 | ||||
9 | A' | 1220 | 1175 | ||||
10 | A' | 1176 | 1132 | ||||
11 | A' | 975 | 939 | ||||
12 | A' | 835 | 804 | ||||
13 | A' | 481 | 463 | ||||
14 | A' | 356 | 342 | ||||
15 | A' | 265 | 255 | ||||
16 | A" | 3116 | 2999 | ||||
17 | A" | 3106 | 2990 | ||||
18 | A" | 3028 | 2915 | ||||
19 | A" | 1506 | 1450 | ||||
20 | A" | 1501 | 1445 | ||||
21 | A" | 1441 | 1387 | ||||
22 | A" | 1395 | 1343 | ||||
23 | A" | 1182 | 1138 | ||||
24 | A" | 953 | 918 | ||||
25 | A" | 939 | 904 | ||||
26 | A" | 414 | 398 | ||||
27 | A" | 216 | 208 |
A | B | C |
---|---|---|
0.29013 | 0.26834 | 0.15928 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.282 | 0.244 | 0.000 |
F2 | -0.876 | 1.038 | 0.000 |
H3 | 1.130 | 0.944 | 0.000 |
C4 | 0.282 | -0.584 | 1.274 |
C5 | 0.282 | -0.584 | -1.274 |
H6 | 1.194 | -1.191 | 1.341 |
H7 | 1.194 | -1.191 | -1.341 |
H8 | 0.232 | 0.071 | 2.152 |
H9 | 0.232 | 0.071 | -2.152 |
H10 | -0.588 | -1.252 | 1.288 |
H11 | -0.588 | -1.252 | -1.288 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4036 | 1.1001 | 1.5197 | 1.5197 | 2.1659 | 2.1659 | 2.1600 | 2.1600 | 2.1574 | 2.1574 | F2 | 1.4036 | 2.0083 | 2.3652 | 2.3652 | 3.3244 | 3.3244 | 2.6067 | 2.6067 | 2.6427 | 2.6427 | H3 | 1.1001 | 2.0083 | 2.1632 | 2.1632 | 2.5226 | 2.5226 | 2.4909 | 2.4909 | 3.0720 | 3.0720 | C4 | 1.5197 | 2.3652 | 2.1632 | 2.5486 | 1.0978 | 2.8358 | 1.0963 | 3.4890 | 1.0974 | 2.7871 | C5 | 1.5197 | 2.3652 | 2.1632 | 2.5486 | 2.8358 | 1.0978 | 3.4890 | 1.0963 | 2.7871 | 1.0974 | H6 | 2.1659 | 3.3244 | 2.5226 | 1.0978 | 2.8358 | 2.6824 | 1.7822 | 3.8371 | 1.7844 | 3.1768 | H7 | 2.1659 | 3.3244 | 2.5226 | 2.8358 | 1.0978 | 2.6824 | 3.8371 | 1.7822 | 3.1768 | 1.7844 | H8 | 2.1600 | 2.6067 | 2.4909 | 1.0963 | 3.4890 | 1.7822 | 3.8371 | 4.3048 | 1.7802 | 3.7757 | H9 | 2.1600 | 2.6067 | 2.4909 | 3.4890 | 1.0963 | 3.8371 | 1.7822 | 4.3048 | 3.7757 | 1.7802 | H10 | 2.1574 | 2.6427 | 3.0720 | 1.0974 | 2.7871 | 1.7844 | 3.1768 | 1.7802 | 3.7757 | 2.5754 | H11 | 2.1574 | 2.6427 | 3.0720 | 2.7871 | 1.0974 | 3.1768 | 1.7844 | 3.7757 | 1.7802 | 2.5754 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.264 | C1 | C4 | H10 | 109.996 | |
C1 | C5 | H7 | 110.641 | C1 | C5 | H9 | 110.264 | |
C1 | C5 | H11 | 109.996 | F2 | C1 | H3 | 106.033 | |
F2 | C1 | C4 | 107.945 | F2 | C1 | C5 | 107.945 | |
H3 | C1 | C4 | 110.295 | H3 | C1 | C5 | 110.295 | |
C4 | C1 | C5 | 113.964 | H7 | C5 | H9 | 108.638 | |
H7 | C5 | H11 | 108.756 | H8 | C4 | H10 | 108.492 | |
H9 | C5 | H11 | 108.492 |