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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -121.187763 |
Energy at 298.15K | -121.189695 |
HF Energy | -120.499930 |
Nuclear repulsion energy | 150.154115 |
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 | 1146 | 1107 | 212.86 | |||
2 | A1 | 519 | 501 | 72.54 | |||
3 | A1 | 466 | 450 | 1.09 | |||
4 | A1 | 336 | 325 | 15.49 | |||
5 | A1 | 77 | 74 | 1.23 | |||
6 | A2 | 333 | 321 | 0.00 | |||
7 | B1 | 621 | 600 | 158.85 | |||
8 | B1 | 336 | 324 | 7.77 | |||
9 | B1 | 179 | 173 | 0.14 | |||
10 | B2 | 689 | 666 | 177.65 | |||
11 | B2 | 393 | 380 | 19.23 | |||
12 | B2 | 339 | 327 | 0.76 |
A | B | C |
---|---|---|
0.10166 | 0.08401 | 0.07906 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.191 |
O2 | 0.000 | 0.000 | 1.749 |
F3 | 0.000 | 1.807 | -0.119 |
F4 | 0.000 | -1.807 | -0.119 |
F5 | 1.532 | 0.000 | -0.828 |
F6 | -1.532 | 0.000 | -0.828 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5576 | 1.8332 | 1.8332 | 1.8400 | 1.8400 | O2 | 1.5576 | 2.5987 | 2.5987 | 2.9976 | 2.9976 | F3 | 1.8332 | 2.5987 | 3.6135 | 2.4726 | 2.4726 | F4 | 1.8332 | 2.5987 | 3.6135 | 2.4726 | 2.4726 | F5 | 1.8400 | 2.9976 | 2.4726 | 2.4726 | 3.0642 | F6 | 1.8400 | 2.9976 | 2.4726 | 2.4726 | 3.0642 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 99.747 | O2 | S1 | F4 | 99.747 | |
O2 | S1 | F5 | 123.627 | O2 | S1 | F6 | 123.627 | |
F3 | S1 | F4 | 160.506 | F3 | S1 | F5 | 84.620 | |
F3 | S1 | F6 | 84.620 | F4 | S1 | F5 | 84.620 | |
F4 | S1 | F6 | 84.620 | F5 | S1 | F6 | 112.746 |