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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -957.241804 |
Energy at 298.15K | -957.244880 |
Nuclear repulsion energy | 416.178833 |
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 | 779 | 742 | 80.96 | |||
2 | A1 | 592 | 564 | 2.67 | |||
3 | A1 | 514 | 490 | 35.03 | |||
4 | B1 | 370 | 352 | 0.00 | |||
5 | B2 | 568 | 541 | 0.00 | |||
6 | B2 | 282 | 269 | 0.00 | |||
7 | E | 843 | 803 | 426.40 | |||
7 | E | 843 | 803 | 426.40 | |||
8 | E | 488 | 465 | 0.39 | |||
8 | E | 488 | 465 | 0.39 | |||
9 | E | 299 | 285 | 0.02 | |||
9 | E | 299 | 285 | 0.02 |
A | B | C |
---|---|---|
0.11567 | 0.11567 | 0.07901 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.322 |
F2 | 0.000 | 0.000 | -1.319 |
F3 | 0.000 | 1.676 | 0.178 |
F4 | -1.676 | 0.000 | 0.178 |
F5 | 0.000 | -1.676 | 0.178 |
F6 | 1.676 | 0.000 | 0.178 |
Cl1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6406 | 1.6817 | 1.6817 | 1.6817 | 1.6817 | F2 | 1.6406 | 2.2465 | 2.2465 | 2.2465 | 2.2465 | F3 | 1.6817 | 2.2465 | 2.3696 | 3.3511 | 2.3696 | F4 | 1.6817 | 2.2465 | 2.3696 | 2.3696 | 3.3511 | F5 | 1.6817 | 2.2465 | 3.3511 | 2.3696 | 2.3696 | F6 | 1.6817 | 2.2465 | 2.3696 | 3.3511 | 2.3696 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Cl1 | F3 | 85.082 | F2 | Cl1 | F4 | 85.082 | |
F2 | Cl1 | F5 | 85.082 | F2 | Cl1 | F6 | 85.082 | |
F3 | Cl1 | F4 | 89.579 | F3 | Cl1 | F5 | 170.164 | |
F3 | Cl1 | F6 | 89.579 | F4 | Cl1 | F5 | 89.579 | |
F4 | Cl1 | F6 | 170.164 | F5 | Cl1 | F6 | 89.579 |