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 | -522.303305 |
Energy at 298.15K | -522.306346 |
HF Energy | -521.484573 |
Nuclear repulsion energy | 329.291272 |
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' | 3477 | 3372 | ||||
2 | A' | 1698 | 1647 | ||||
3 | A' | 1397 | 1355 | ||||
4 | A' | 1288 | 1249 | ||||
5 | A' | 1212 | 1176 | ||||
6 | A' | 1063 | 1031 | ||||
7 | A' | 742 | 719 | ||||
8 | A' | 627 | 608 | ||||
9 | A' | 564 | 547 | ||||
10 | A' | 410 | 398 | ||||
11 | A' | 371 | 359 | ||||
12 | A' | 219 | 212 | ||||
13 | A" | 1257 | 1219 | ||||
14 | A" | 741 | 719 | ||||
15 | A" | 607 | 589 | ||||
16 | A" | 481 | 466 | ||||
17 | A" | 228 | 221 | ||||
18 | A" | 34 | 33 |
A | B | C |
---|---|---|
0.12051 | 0.08122 | 0.06663 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.092 | 0.588 | 0.000 |
C2 | -0.318 | -0.895 | 0.000 |
O3 | 0.843 | -1.648 | 0.000 |
O4 | -1.475 | -1.332 | 0.000 |
F5 | -1.040 | 1.365 | 0.000 |
F6 | 0.843 | 0.890 | 1.115 |
F7 | 0.843 | 0.890 | -1.115 |
H8 | 0.602 | -2.617 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5392 | 2.3591 | 2.4786 | 1.3731 | 1.3770 | 1.3770 | 3.2457 | C2 | 1.5392 | 1.3836 | 1.2364 | 2.3722 | 2.4030 | 2.4030 | 1.9524 | O3 | 2.3591 | 1.3836 | 2.3387 | 3.5527 | 2.7718 | 2.7718 | 0.9983 | O4 | 2.4786 | 1.2364 | 2.3387 | 2.7313 | 3.3982 | 3.3982 | 2.4421 | F5 | 1.3731 | 2.3722 | 3.5527 | 2.7313 | 2.2391 | 2.2391 | 4.3070 | F6 | 1.3770 | 2.4030 | 2.7718 | 3.3982 | 2.2391 | 2.2293 | 3.6874 | F7 | 1.3770 | 2.4030 | 2.7718 | 3.3982 | 2.2391 | 2.2293 | 3.6874 | H8 | 3.2457 | 1.9524 | 0.9983 | 2.4421 | 4.3070 | 3.6874 | 3.6874 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.516 | C1 | C2 | O4 | 126.162 | |
C2 | C1 | F5 | 108.954 | C2 | C1 | F6 | 110.861 | |
C2 | C1 | F7 | 110.861 | C2 | O3 | H8 | 109.032 | |
O3 | C2 | O4 | 126.323 | F5 | C1 | F6 | 109.016 | |
F5 | C1 | F7 | 109.016 | F6 | C1 | F7 | 108.094 |