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 | -511.351685 |
Energy at 298.15K | -511.354188 |
HF Energy | -510.349573 |
Nuclear repulsion energy | 279.805513 |
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' | 1399 | 1313 | 295.43 | |||
2 | A' | 1327 | 1245 | 364.22 | |||
3 | A' | 1044 | 980 | 8.16 | |||
4 | A' | 923 | 866 | 1.85 | |||
5 | A' | 696 | 653 | 13.76 | |||
6 | A' | 596 | 560 | 5.44 | |||
7 | A' | 446 | 419 | 0.64 | |||
8 | A' | 270 | 253 | 1.29 | |||
9 | A" | 1360 | 1276 | 364.32 | |||
10 | A" | 622 | 584 | 7.70 | |||
11 | A" | 439 | 412 | 0.00 | |||
12 | A" | 142 | 133 | 0.00 |
A | B | C |
---|---|---|
0.18557 | 0.10404 | 0.10224 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.301 | 0.201 | 0.000 |
O2 | -1.067 | 0.329 | 0.000 |
F3 | -1.515 | -0.995 | 0.000 |
F4 | 0.754 | 1.441 | 0.000 |
F5 | 0.754 | -0.436 | 1.079 |
F6 | 0.754 | -0.436 | -1.079 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3734 | 2.1743 | 1.3199 | 1.3331 | 1.3331 | O2 | 1.3734 | 1.3981 | 2.1335 | 2.2510 | 2.2510 | F3 | 2.1743 | 1.3981 | 3.3291 | 2.5741 | 2.5741 | F4 | 1.3199 | 2.1335 | 3.3291 | 2.1653 | 2.1653 | F5 | 1.3331 | 2.2510 | 2.5741 | 2.1653 | 2.1587 | F6 | 1.3331 | 2.2510 | 2.5741 | 2.1653 | 2.1587 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 103.350 | O2 | C1 | F4 | 104.755 | |
O2 | C1 | F5 | 112.538 | O2 | C1 | F6 | 112.538 | |
F4 | C1 | F5 | 109.405 | F4 | C1 | F6 | 109.405 | |
F5 | C1 | F6 | 108.117 |