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 | -871.003368 |
Energy at 298.15K | -871.006958 |
HF Energy | -869.959785 |
Nuclear repulsion energy | 407.721042 |
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 | 1367 | 1302 | 222.79 | |||
2 | A1 | 795 | 757 | 47.51 | |||
3 | A1 | 639 | 608 | 1.90 | |||
4 | A1 | 549 | 523 | 33.39 | |||
5 | A1 | 174 | 166 | 0.01 | |||
6 | A2 | 540 | 514 | 0.00 | |||
7 | B1 | 947 | 901 | 237.80 | |||
8 | B1 | 544 | 518 | 27.76 | |||
9 | B1 | 273 | 260 | 0.35 | |||
10 | B2 | 918 | 874 | 437.88 | |||
11 | B2 | 613 | 584 | 37.54 | |||
12 | B2 | 528 | 503 | 0.30 |
A | B | C |
---|---|---|
0.13255 | 0.10607 | 0.10309 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.142 |
O2 | 0.000 | 0.000 | 1.577 |
F3 | 0.000 | 1.603 | -0.092 |
F4 | 0.000 | -1.603 | -0.092 |
F5 | 1.317 | 0.000 | -0.736 |
F6 | -1.317 | 0.000 | -0.736 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4354 | 1.6199 | 1.6199 | 1.5824 | 1.5824 | O2 | 1.4354 | 2.3142 | 2.3142 | 2.6615 | 2.6615 | F3 | 1.6199 | 2.3142 | 3.2059 | 2.1721 | 2.1721 | F4 | 1.6199 | 2.3142 | 3.2059 | 2.1721 | 2.1721 | F5 | 1.5824 | 2.6615 | 2.1721 | 2.1721 | 2.6336 | F6 | 1.5824 | 2.6615 | 2.1721 | 2.1721 | 2.6336 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.295 | O2 | S1 | F4 | 98.295 | |
O2 | S1 | F5 | 123.681 | O2 | S1 | F6 | 123.681 | |
F3 | S1 | F4 | 163.410 | F3 | S1 | F5 | 85.411 | |
F3 | S1 | F6 | 85.411 | F4 | S1 | F5 | 85.411 | |
F4 | S1 | F6 | 85.411 | F5 | S1 | F6 | 112.638 |