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 | -796.702541 |
Energy at 298.15K | |
HF Energy | -795.360466 |
Nuclear repulsion energy | 298.295143 |
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 | 907 | 869 | ||||
2 | A1 | 584 | 560 | ||||
3 | A1 | 534 | 512 | ||||
4 | A1 | 230 | 220 | ||||
5 | A2 | 468 | 448 | ||||
6 | B1 | 886 | 849 | ||||
7 | B1 | 358 | 343 | ||||
8 | B2 | 780 | 747 | ||||
9 | B2 | 538 | 515 |
A | B | C |
---|---|---|
0.22056 | 0.13550 | 0.10668 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.380 |
F2 | 0.000 | 1.646 | 0.270 |
F3 | 0.000 | -1.646 | 0.270 |
F4 | 1.203 | 0.000 | -0.608 |
F5 | -1.203 | 0.000 | -0.608 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6502 | 1.6502 | 1.5570 | 1.5570 | F2 | 1.6502 | 3.2929 | 2.2200 | 2.2200 | F3 | 1.6502 | 3.2929 | 2.2200 | 2.2200 | F4 | 1.5570 | 2.2200 | 2.2200 | 2.4067 | F5 | 1.5570 | 2.2200 | 2.2200 | 2.4067 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 172.303 | F2 | S1 | F4 | 87.559 | |
F2 | S1 | F5 | 87.559 | F3 | S1 | F4 | 87.559 | |
F3 | S1 | F5 | 87.559 | F4 | S1 | F5 | 101.229 |