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 | -796.765898 |
Energy at 298.15K | |
HF Energy | -795.369830 |
Nuclear repulsion energy | 297.558128 |
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 | 895 | 895 | ||||
2 | A1 | 569 | 569 | ||||
3 | A1 | 523 | 523 | ||||
4 | A1 | 225 | 225 | ||||
5 | A2 | 462 | 462 | ||||
6 | B1 | 873 | 873 | ||||
7 | B1 | 349 | 349 | ||||
8 | B2 | 744 | 744 | ||||
9 | B2 | 530 | 530 |
A | B | C |
---|---|---|
0.22055 | 0.13455 | 0.10608 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.384 |
F2 | 0.000 | 1.654 | 0.266 |
F3 | 0.000 | -1.654 | 0.266 |
F4 | 1.203 | 0.000 | -0.607 |
F5 | -1.203 | 0.000 | -0.607 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6577 | 1.6577 | 1.5591 | 1.5591 | F2 | 1.6577 | 3.3070 | 2.2236 | 2.2236 | F3 | 1.6577 | 3.3070 | 2.2236 | 2.2236 | F4 | 1.5591 | 2.2236 | 2.2236 | 2.4068 | F5 | 1.5591 | 2.2236 | 2.2236 | 2.4068 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 171.824 | F2 | S1 | F4 | 87.402 | |
F2 | S1 | F5 | 87.402 | F3 | S1 | F4 | 87.402 | |
F3 | S1 | F5 | 87.402 | F4 | S1 | F5 | 101.043 |