Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1354.456218 |
Energy at 298.15K | -1354.458741 |
HF Energy | -1353.615613 |
Nuclear repulsion energy | 573.595366 |
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 | 757 | 719 | 234.75 | |||
2 | A1 | 571 | 542 | 0.02 | |||
3 | A1 | 431 | 409 | 94.02 | |||
4 | A1 | 282 | 268 | 0.31 | |||
5 | B1 | 323 | 307 | 0.00 | |||
6 | B2 | 559 | 531 | 0.00 | |||
7 | B2 | 218 | 207 | 0.00 | |||
8 | E | 826 | 785 | 185.88 | |||
8 | E | 826 | 785 | 185.88 | |||
9 | E | 375 | 357 | 19.98 | |||
9 | E | 375 | 357 | 19.98 | |||
10 | E | 278 | 265 | 3.51 | |||
10 | E | 278 | 265 | 3.51 | |||
11 | E | 170 | 161 | 0.03 | |||
11 | E | 170 | 161 | 0.03 |
A | B | C |
---|---|---|
0.07217 | 0.04819 | 0.04819 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.295 |
Cl2 | 0.000 | 0.000 | 2.030 |
F3 | 0.000 | 1.753 | -0.319 |
F4 | 1.753 | 0.000 | -0.319 |
F5 | 0.000 | -1.753 | -0.319 |
F6 | -1.753 | 0.000 | -0.319 |
F7 | 0.000 | 0.000 | -2.032 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.3252 | 1.7533 | 1.7533 | 1.7533 | 1.7533 | 1.7368 | Cl2 | 2.3252 | 2.9310 | 2.9310 | 2.9310 | 2.9310 | 4.0620 | F3 | 1.7533 | 2.9310 | 2.4794 | 3.5064 | 2.4794 | 2.4512 | F4 | 1.7533 | 2.9310 | 2.4794 | 2.4794 | 3.5064 | 2.4512 | F5 | 1.7533 | 2.9310 | 3.5064 | 2.4794 | 2.4794 | 2.4512 | F6 | 1.7533 | 2.9310 | 2.4794 | 3.5064 | 2.4794 | 2.4512 | F7 | 1.7368 | 4.0620 | 2.4512 | 2.4512 | 2.4512 | 2.4512 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.773 | Cl2 | S1 | F4 | 90.773 | |
Cl2 | S1 | F5 | 90.773 | Cl2 | S1 | F6 | 90.773 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.990 | |
F3 | S1 | F5 | 178.454 | F3 | S1 | F6 | 89.990 | |
F3 | S1 | F7 | 89.227 | F4 | S1 | F5 | 89.990 | |
F4 | S1 | F6 | 178.454 | F4 | S1 | F7 | 89.227 | |
F5 | S1 | F6 | 89.990 | F5 | S1 | F7 | 89.227 | |
F6 | S1 | F7 | 89.227 |