Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -796.341405 |
Energy at 298.15K | |
HF Energy | -795.313362 |
Nuclear repulsion energy | 292.704831 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 857 | 826 | ||||
2 | A1 | 544 | 524 | ||||
3 | A1 | 501 | 483 | ||||
4 | A1 | 214 | 206 | ||||
5 | A2 | 446 | 429 | ||||
6 | B1 | 841 | 810 | ||||
7 | B1 | 337 | 324 | ||||
8 | B2 | 730 | 703 | ||||
9 | B2 | 510 | 491 |
A | B | C |
---|---|---|
0.21332 | 0.12998 | 0.10276 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.389 |
F2 | 0.000 | 1.681 | 0.275 |
F3 | 0.000 | -1.681 | 0.275 |
F4 | 1.222 | 0.000 | -0.620 |
F5 | -1.222 | 0.000 | -0.620 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6848 | 1.6848 | 1.5848 | 1.5848 | F2 | 1.6848 | 3.3619 | 2.2625 | 2.2625 | F3 | 1.6848 | 3.3619 | 2.2625 | 2.2625 | F4 | 1.5848 | 2.2625 | 2.2625 | 2.4430 | F5 | 1.5848 | 2.2625 | 2.2625 | 2.4430 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 172.204 | F2 | S1 | F4 | 87.518 | |
F2 | S1 | F5 | 87.518 | F3 | S1 | F4 | 87.518 | |
F3 | S1 | F5 | 87.518 | F4 | S1 | F5 | 100.849 |