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 | -1357.035662 |
Energy at 298.15K | -1357.028464 |
HF Energy | -1354.004640 |
Nuclear repulsion energy | 645.346890 |
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 | 981 | 924 | 501.26 | |||
2 | A1 | 785 | 740 | 5.31 | |||
3 | A1 | 654 | 616 | 120.57 | |||
4 | A1 | 459 | 432 | 0.52 | |||
5 | B1 | 529 | 499 | 0.00 | |||
6 | B2 | 722 | 681 | 0.00 | |||
7 | B2 | 368 | 346 | 0.00 | |||
8 | E | 1064 | 1002 | 407.49 | |||
8 | E | 1064 | 1002 | 407.49 | |||
9 | E | 610 | 575 | 25.35 | |||
9 | E | 610 | 575 | 25.35 | |||
10 | E | 468 | 441 | 2.55 | |||
10 | E | 468 | 441 | 2.55 | |||
11 | E | 288 | 272 | 0.08 | |||
11 | E | 288 | 272 | 0.08 |
A | B | C |
---|---|---|
0.08626 | 0.05919 | 0.05919 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.253 |
Cl2 | 0.000 | 0.000 | 1.807 |
F3 | 0.000 | 1.604 | -0.278 |
F4 | 1.604 | 0.000 | -0.278 |
F5 | 0.000 | -1.604 | -0.278 |
F6 | -1.604 | 0.000 | -0.278 |
F7 | 0.000 | 0.000 | -1.850 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0601 | 1.6038 | 1.6038 | 1.6038 | 1.6038 | 1.5966 | Cl2 | 2.0601 | 2.6302 | 2.6302 | 2.6302 | 2.6302 | 3.6566 | F3 | 1.6038 | 2.6302 | 2.2679 | 3.2073 | 2.2679 | 2.2455 | F4 | 1.6038 | 2.6302 | 2.2679 | 2.2679 | 3.2073 | 2.2455 | F5 | 1.6038 | 2.6302 | 3.2073 | 2.2679 | 2.2679 | 2.2455 | F6 | 1.6038 | 2.6302 | 2.2679 | 3.2073 | 2.2679 | 2.2455 | F7 | 1.5966 | 3.6566 | 2.2455 | 2.2455 | 2.2455 | 2.2455 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.945 | Cl2 | S1 | F4 | 90.945 | |
Cl2 | S1 | F5 | 90.945 | Cl2 | S1 | F6 | 90.945 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.984 | |
F3 | S1 | F5 | 178.111 | F3 | S1 | F6 | 89.984 | |
F3 | S1 | F7 | 89.055 | F4 | S1 | F5 | 89.984 | |
F4 | S1 | F6 | 178.111 | F4 | S1 | F7 | 89.055 | |
F5 | S1 | F6 | 89.984 | F5 | S1 | F7 | 89.055 | |
F6 | S1 | F7 | 89.055 |