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 | -957.334602 |
Energy at 298.15K | -957.337467 |
Nuclear repulsion energy | 410.056094 |
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 | 706 | 677 | 80.80 | |||
2 | A1 | 541 | 519 | 2.24 | |||
3 | A1 | 479 | 459 | 37.38 | |||
4 | B1 | 356 | 342 | 0.00 | |||
5 | B2 | 523 | 502 | 0.00 | |||
6 | B2 | 265 | 254 | 0.00 | |||
7 | E | 800 | 768 | 421.89 | |||
7 | E | 800 | 768 | 421.89 | |||
8 | E | 461 | 442 | 0.26 | |||
8 | E | 461 | 442 | 0.26 | |||
9 | E | 289 | 277 | 0.06 | |||
9 | E | 289 | 277 | 0.06 |
A | B | C |
---|---|---|
0.11213 | 0.11213 | 0.07674 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.319 |
F2 | 0.000 | 0.000 | -1.344 |
F3 | 0.000 | 1.700 | 0.185 |
F4 | -1.700 | 0.000 | 0.185 |
F5 | 0.000 | -1.700 | 0.185 |
F6 | 1.700 | 0.000 | 0.185 |
Cl1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6633 | 1.7055 | 1.7055 | 1.7055 | 1.7055 | F2 | 1.6633 | 2.2869 | 2.2869 | 2.2869 | 2.2869 | F3 | 1.7055 | 2.2869 | 2.4045 | 3.4004 | 2.4045 | F4 | 1.7055 | 2.2869 | 2.4045 | 2.4045 | 3.4004 | F5 | 1.7055 | 2.2869 | 3.4004 | 2.4045 | 2.4045 | F6 | 1.7055 | 2.2869 | 2.4045 | 3.4004 | 2.4045 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Cl1 | F3 | 85.496 | F2 | Cl1 | F4 | 85.496 | |
F2 | Cl1 | F5 | 85.496 | F2 | Cl1 | F6 | 85.496 | |
F3 | Cl1 | F4 | 89.647 | F3 | Cl1 | F5 | 170.992 | |
F3 | Cl1 | F6 | 89.647 | F4 | Cl1 | F5 | 89.647 | |
F4 | Cl1 | F6 | 170.992 | F5 | Cl1 | F6 | 89.647 |