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 | -1355.519322 |
Energy at 298.15K | -1355.523342 |
HF Energy | -1354.107291 |
Nuclear repulsion energy | 624.648752 |
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 | 842 | 816 | 405.42 | |||
2 | A1 | 670 | 650 | 3.41 | |||
3 | A1 | 569 | 551 | 77.67 | |||
4 | A1 | 397 | 385 | 2.12 | |||
5 | B1 | 454 | 440 | 0.00 | |||
6 | B2 | 624 | 604 | 0.00 | |||
7 | B2 | 319 | 309 | 0.00 | |||
8 | E | 915 | 887 | 323.85 | |||
8 | E | 915 | 887 | 323.85 | |||
9 | E | 529 | 513 | 12.94 | |||
9 | E | 529 | 513 | 12.94 | |||
10 | E | 405 | 393 | 0.58 | |||
10 | E | 405 | 393 | 0.58 | |||
11 | E | 253 | 245 | 0.00 | |||
11 | E | 253 | 245 | 0.00 |
A | B | C |
---|---|---|
0.08431 | 0.05795 | 0.05795 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.256 |
Cl2 | 0.000 | 0.000 | 1.824 |
F3 | 0.000 | 1.622 | -0.279 |
F4 | 1.622 | 0.000 | -0.279 |
F5 | 0.000 | -1.622 | -0.279 |
F6 | -1.622 | 0.000 | -0.279 |
F7 | 0.000 | 0.000 | -1.873 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0794 | 1.6222 | 1.6222 | 1.6222 | 1.6222 | 1.6170 | Cl2 | 2.0794 | 2.6557 | 2.6557 | 2.6557 | 2.6557 | 3.6965 | F3 | 1.6222 | 2.6557 | 2.2940 | 3.2441 | 2.2940 | 2.2740 | F4 | 1.6222 | 2.6557 | 2.2940 | 2.2940 | 3.2441 | 2.2740 | F5 | 1.6222 | 2.6557 | 3.2441 | 2.2940 | 2.2940 | 2.2740 | F6 | 1.6222 | 2.6557 | 2.2940 | 3.2441 | 2.2940 | 2.2740 | F7 | 1.6170 | 3.6965 | 2.2740 | 2.2740 | 2.2740 | 2.2740 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.825 | Cl2 | S1 | F4 | 90.825 | |
Cl2 | S1 | F5 | 90.825 | Cl2 | S1 | F6 | 90.825 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.988 | |
F3 | S1 | F5 | 178.350 | F3 | S1 | F6 | 89.988 | |
F3 | S1 | F7 | 89.175 | F4 | S1 | F5 | 89.988 | |
F4 | S1 | F6 | 178.350 | F4 | S1 | F7 | 89.175 | |
F5 | S1 | F6 | 89.988 | F5 | S1 | F7 | 89.175 | |
F6 | S1 | F7 | 89.175 |