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 | -525.496180 |
Energy at 298.15K | -525.499418 |
HF Energy | -524.373945 |
Nuclear repulsion energy | 335.704931 |
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' | 3813 | 3570 | 96.50 | |||
2 | A' | 1872 | 1753 | 203.16 | |||
3 | A' | 1478 | 1385 | 47.71 | |||
4 | A' | 1314 | 1230 | 150.34 | |||
5 | A' | 1253 | 1174 | 193.48 | |||
6 | A' | 1165 | 1091 | 314.91 | |||
7 | A' | 807 | 755 | 3.96 | |||
8 | A' | 664 | 622 | 73.21 | |||
9 | A' | 592 | 554 | 10.02 | |||
10 | A' | 426 | 399 | 0.11 | |||
11 | A' | 396 | 371 | 2.39 | |||
12 | A' | 241 | 226 | 1.13 | |||
13 | A" | 1252 | 1173 | 282.71 | |||
14 | A" | 787 | 737 | 38.10 | |||
15 | A" | 623 | 583 | 113.76 | |||
16 | A" | 503 | 471 | 0.58 | |||
17 | A" | 241 | 226 | 0.08 | |||
18 | A" | 30 | 28 | 1.16 |
A | B | C |
---|---|---|
0.12656 | 0.08339 | 0.06889 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.088 | 0.588 | 0.000 |
C2 | -0.296 | -0.896 | 0.000 |
O3 | 0.820 | -1.646 | 0.000 |
O4 | -1.438 | -1.301 | 0.000 |
F5 | -1.009 | 1.353 | 0.000 |
F6 | 0.820 | 0.878 | 1.092 |
F7 | 0.820 | 0.878 | -1.092 |
H8 | 0.531 | -2.573 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5328 | 2.3507 | 2.4282 | 1.3366 | 1.3462 | 1.3462 | 3.1926 | C2 | 1.5328 | 1.3445 | 1.2115 | 2.3583 | 2.3632 | 2.3632 | 1.8705 | O3 | 2.3507 | 1.3445 | 2.2839 | 3.5116 | 2.7501 | 2.7501 | 0.9718 | O4 | 2.4282 | 1.2115 | 2.2839 | 2.6876 | 3.3223 | 3.3223 | 2.3444 | F5 | 1.3366 | 2.3583 | 3.5116 | 2.6876 | 2.1819 | 2.1819 | 4.2169 | F6 | 1.3462 | 2.3632 | 2.7501 | 3.3223 | 2.1819 | 2.1842 | 3.6319 | F7 | 1.3462 | 2.3632 | 2.7501 | 3.3223 | 2.1819 | 2.1842 | 3.6319 | H8 | 3.1926 | 1.8705 | 0.9718 | 2.3444 | 4.2169 | 3.6319 | 3.6319 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 109.393 | C1 | C2 | O4 | 124.037 | |
C2 | C1 | F5 | 110.359 | C2 | C1 | F6 | 110.169 | |
C2 | C1 | F7 | 110.169 | C2 | O3 | H8 | 106.604 | |
O3 | C2 | O4 | 126.570 | F5 | C1 | F6 | 108.833 | |
F5 | C1 | F7 | 108.833 | F6 | C1 | F7 | 108.433 |