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 | -871.713002 |
Energy at 298.15K | -871.716681 |
HF Energy | -870.269596 |
Nuclear repulsion energy | 414.776115 |
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 | 1416 | 1347 | 236.04 | |||
2 | A1 | 812 | 773 | 59.41 | |||
3 | A1 | 599 | 570 | 3.65 | |||
4 | A1 | 574 | 546 | 30.43 | |||
5 | A1 | 186 | 177 | 0.00 | |||
6 | A2 | 564 | 537 | 0.00 | |||
7 | B1 | 944 | 898 | 269.57 | |||
8 | B1 | 566 | 539 | 22.86 | |||
9 | B1 | 265 | 252 | 0.07 | |||
10 | B2 | 839 | 798 | 506.43 | |||
11 | B2 | 644 | 613 | 37.74 | |||
12 | B2 | 559 | 532 | 0.00 |
A | B | C |
---|---|---|
0.13861 | 0.10871 | 0.10666 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.140 |
O2 | 0.000 | 0.000 | 1.554 |
F3 | 0.000 | 1.579 | -0.099 |
F4 | 0.000 | -1.579 | -0.099 |
F5 | 1.284 | 0.000 | -0.716 |
F6 | -1.284 | 0.000 | -0.716 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4139 | 1.5967 | 1.5967 | 1.5424 | 1.5424 | O2 | 1.4139 | 2.2855 | 2.2855 | 2.6071 | 2.6071 | F3 | 1.5967 | 2.2855 | 3.1576 | 2.1262 | 2.1262 | F4 | 1.5967 | 2.2855 | 3.1576 | 2.1262 | 2.1262 | F5 | 1.5424 | 2.6071 | 2.1262 | 2.1262 | 2.5671 | F6 | 1.5424 | 2.6071 | 2.1262 | 2.1262 | 2.5671 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.593 | O2 | S1 | F4 | 98.593 | |
O2 | S1 | F5 | 123.678 | O2 | S1 | F6 | 123.678 | |
F3 | S1 | F4 | 162.814 | F3 | S1 | F5 | 85.248 | |
F3 | S1 | F6 | 85.248 | F4 | S1 | F5 | 85.248 | |
F4 | S1 | F6 | 85.248 | F5 | S1 | F6 | 112.644 |