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 | -511.961233 |
Energy at 298.15K | -511.963725 |
HF Energy | -510.578384 |
Nuclear repulsion energy | 280.224120 |
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' | 1327 | 1262 | 320.51 | |||
2 | A' | 1253 | 1192 | 353.16 | |||
3 | A' | 1015 | 966 | 13.29 | |||
4 | A' | 900 | 856 | 2.73 | |||
5 | A' | 692 | 658 | 12.24 | |||
6 | A' | 594 | 565 | 3.38 | |||
7 | A' | 443 | 422 | 0.44 | |||
8 | A' | 266 | 253 | 1.10 | |||
9 | A" | 1284 | 1222 | 378.88 | |||
10 | A" | 618 | 588 | 4.62 | |||
11 | A" | 436 | 415 | 0.00 | |||
12 | A" | 144 | 137 | 0.02 |
A | B | C |
---|---|---|
0.18600 | 0.10424 | 0.10220 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.303 | 0.196 | 0.000 |
O2 | -1.066 | 0.332 | 0.000 |
F3 | -1.534 | -0.976 | 0.000 |
F4 | 0.760 | 1.433 | 0.000 |
F5 | 0.760 | -0.441 | 1.079 |
F6 | 0.760 | -0.441 | -1.079 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3753 | 2.1791 | 1.3185 | 1.3334 | 1.3334 | O2 | 1.3753 | 1.3894 | 2.1321 | 2.2568 | 2.2568 | F3 | 2.1791 | 1.3894 | 3.3266 | 2.5907 | 2.5907 | F4 | 1.3185 | 2.1321 | 3.3266 | 2.1620 | 2.1620 | F5 | 1.3334 | 2.2568 | 2.5907 | 2.1620 | 2.1570 | F6 | 1.3334 | 2.2568 | 2.5907 | 2.1620 | 2.1570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 104.034 | O2 | C1 | F4 | 104.625 | |
O2 | C1 | F5 | 112.844 | O2 | C1 | F6 | 112.844 | |
F4 | C1 | F5 | 109.226 | F4 | C1 | F6 | 109.226 | |
F5 | C1 | F6 | 107.969 |