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 | -511.933181 |
Energy at 298.15K | -511.935769 |
HF Energy | -510.553387 |
Nuclear repulsion energy | 281.973390 |
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' | 1387 | 1311 | 309.89 | |||
2 | A' | 1311 | 1239 | 364.26 | |||
3 | A' | 1080 | 1020 | 15.73 | |||
4 | A' | 933 | 882 | 2.74 | |||
5 | A' | 713 | 674 | 13.04 | |||
6 | A' | 609 | 575 | 4.63 | |||
7 | A' | 455 | 429 | 0.59 | |||
8 | A' | 272 | 257 | 1.32 | |||
9 | A" | 1342 | 1268 | 375.11 | |||
10 | A" | 634 | 599 | 6.28 | |||
11 | A" | 448 | 423 | 0.00 | |||
12 | A" | 144 | 136 | 0.00 |
A | B | C |
---|---|---|
0.18878 | 0.10519 | 0.10335 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.320 | 0.200 | 0.000 |
O2 | -1.057 | 0.323 | 0.000 |
F3 | -1.530 | -0.995 | 0.000 |
F4 | 0.752 | 1.437 | 0.000 |
F5 | 0.752 | -0.431 | 1.067 |
F6 | 0.752 | -0.431 | -1.067 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3826 | 2.2023 | 1.3109 | 1.3124 | 1.3124 | O2 | 1.3826 | 1.4000 | 2.1256 | 2.2318 | 2.2318 | F3 | 2.2023 | 1.4000 | 3.3357 | 2.5820 | 2.5820 | F4 | 1.3109 | 2.1256 | 3.3357 | 2.1511 | 2.1511 | F5 | 1.3124 | 2.2318 | 2.5820 | 2.1511 | 2.1330 | F6 | 1.3124 | 2.2318 | 2.5820 | 2.1511 | 2.1330 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 104.642 | O2 | C1 | F4 | 104.177 | |
O2 | C1 | F5 | 111.786 | O2 | C1 | F6 | 111.786 | |
F4 | C1 | F5 | 110.168 | F4 | C1 | F6 | 110.168 | |
F5 | C1 | F6 | 108.703 |