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 | -1356.218767 |
Energy at 298.15K | -1356.211694 |
HF Energy | -1353.958330 |
Nuclear repulsion energy | 643.863873 |
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 | 972 | 972 | 536.39 | |||
2 | A1 | 781 | 781 | 10.50 | |||
3 | A1 | 655 | 655 | 123.19 | |||
4 | A1 | 463 | 463 | 0.05 | |||
5 | B1 | 526 | 526 | 0.00 | |||
6 | B2 | 714 | 714 | 0.00 | |||
7 | B2 | 368 | 368 | 0.00 | |||
8 | E | 1046 | 1046 | 430.05 | |||
8 | E | 1046 | 1046 | 430.05 | |||
9 | E | 608 | 608 | 31.65 | |||
9 | E | 608 | 608 | 31.65 | |||
10 | E | 469 | 469 | 3.02 | |||
10 | E | 469 | 469 | 3.02 | |||
11 | E | 290 | 290 | 0.05 | |||
11 | E | 290 | 290 | 0.05 |
A | B | C |
---|---|---|
0.08588 | 0.05903 | 0.05903 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.248 |
Cl2 | 0.000 | 0.000 | 1.781 |
F3 | 0.000 | 1.569 | -0.277 |
F4 | 1.569 | 0.000 | -0.277 |
F5 | 0.000 | -1.569 | -0.277 |
F6 | -1.569 | 0.000 | -0.277 |
F7 | 0.000 | 0.000 | -1.813 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0296 | 1.5697 | 1.5697 | 1.5697 | 1.5697 | 1.5645 | Cl2 | 2.0296 | 2.5885 | 2.5885 | 2.5885 | 2.5885 | 3.5941 | F3 | 1.5697 | 2.5885 | 2.2195 | 3.1389 | 2.2195 | 2.1958 | F4 | 1.5697 | 2.5885 | 2.2195 | 2.2195 | 3.1389 | 2.1958 | F5 | 1.5697 | 2.5885 | 3.1389 | 2.2195 | 2.2195 | 2.1958 | F6 | 1.5697 | 2.5885 | 2.2195 | 3.1389 | 2.2195 | 2.1958 | F7 | 1.5645 | 3.5941 | 2.1958 | 2.1958 | 2.1958 | 2.1958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 91.054 | Cl2 | S1 | F4 | 91.054 | |
Cl2 | S1 | F5 | 91.054 | Cl2 | S1 | F6 | 91.054 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.981 | |
F3 | S1 | F5 | 177.892 | F3 | S1 | F6 | 89.981 | |
F3 | S1 | F7 | 88.946 | F4 | S1 | F5 | 89.981 | |
F4 | S1 | F6 | 177.892 | F4 | S1 | F7 | 88.946 | |
F5 | S1 | F6 | 89.981 | F5 | S1 | F7 | 88.946 | |
F6 | S1 | F7 | 88.946 |