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 | -511.352517 |
Energy at 298.15K | -511.354971 |
HF Energy | -510.347661 |
Nuclear repulsion energy | 278.727959 |
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' | 1383 | 1306 | 289.06 | |||
2 | A' | 1308 | 1235 | 359.04 | |||
3 | A' | 1007 | 951 | 9.39 | |||
4 | A' | 907 | 857 | 2.18 | |||
5 | A' | 686 | 648 | 13.57 | |||
6 | A' | 589 | 556 | 5.21 | |||
7 | A' | 440 | 415 | 0.55 | |||
8 | A' | 266 | 251 | 1.27 | |||
9 | A" | 1346 | 1271 | 361.25 | |||
10 | A" | 615 | 581 | 7.30 | |||
11 | A" | 432 | 408 | 0.00 | |||
12 | A" | 138 | 131 | 0.00 |
A | B | C |
---|---|---|
0.18414 | 0.10329 | 0.10143 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.318 | 0.205 | 0.000 |
O2 | -1.067 | 0.336 | 0.000 |
F3 | -1.529 | -1.025 | 0.000 |
F4 | 0.755 | 1.459 | 0.000 |
F5 | 0.755 | -0.434 | 1.079 |
F6 | 0.755 | -0.434 | -1.079 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3910 | 2.2187 | 1.3282 | 1.3284 | 1.3284 | O2 | 1.3910 | 1.4378 | 2.1402 | 2.2538 | 2.2538 | F3 | 2.2187 | 1.4378 | 3.3745 | 2.5946 | 2.5946 | F4 | 1.3282 | 2.1402 | 3.3745 | 2.1790 | 2.1790 | F5 | 1.3284 | 2.2538 | 2.5946 | 2.1790 | 2.1590 | F6 | 1.3284 | 2.2538 | 2.5946 | 2.1790 | 2.1590 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 103.303 | O2 | C1 | F4 | 103.802 | |
O2 | C1 | F5 | 111.925 | O2 | C1 | F6 | 111.925 | |
F4 | C1 | F5 | 110.212 | F4 | C1 | F6 | 110.212 | |
F5 | C1 | F6 | 108.701 |