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 | -796.627511 |
Energy at 298.15K | |
HF Energy | -795.373858 |
Nuclear repulsion energy | 299.481865 |
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 | 910 | 878 | ||||
2 | A1 | 580 | 560 | ||||
3 | A1 | 542 | 523 | ||||
4 | A1 | 232 | 224 | ||||
5 | A2 | 474 | 457 | ||||
6 | B1 | 886 | 855 | ||||
7 | B1 | 364 | 351 | ||||
8 | B2 | 775 | 748 | ||||
9 | B2 | 545 | 526 |
A | B | C |
---|---|---|
0.22183 | 0.13667 | 0.10757 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.377 |
F2 | 0.000 | 1.639 | 0.271 |
F3 | 0.000 | -1.639 | 0.271 |
F4 | 1.200 | 0.000 | -0.606 |
F5 | -1.200 | 0.000 | -0.606 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6422 | 1.6422 | 1.5515 | 1.5515 | F2 | 1.6422 | 3.2774 | 2.2123 | 2.2123 | F3 | 1.6422 | 3.2774 | 2.2123 | 2.2123 | F4 | 1.5515 | 2.2123 | 2.2123 | 2.3993 | F5 | 1.5515 | 2.2123 | 2.2123 | 2.3993 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 172.552 | F2 | S1 | F4 | 87.639 | |
F2 | S1 | F5 | 87.639 | F3 | S1 | F4 | 87.639 | |
F3 | S1 | F5 | 87.639 | F4 | S1 | F5 | 101.286 |