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 | -871.028138 |
Energy at 298.15K | -871.031658 |
HF Energy | -869.957511 |
Nuclear repulsion energy | 406.152275 |
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 | 1349 | 1294 | ||||
2 | A1 | 773 | 742 | ||||
3 | A1 | 628 | 603 | ||||
4 | A1 | 540 | 518 | ||||
5 | A1 | 169 | 162 | ||||
6 | A2 | 531 | 510 | ||||
7 | B1 | 927 | 889 | ||||
8 | B1 | 533 | 512 | ||||
9 | B1 | 268 | 257 | ||||
10 | B2 | 903 | 867 | ||||
11 | B2 | 602 | 577 | ||||
12 | B2 | 517 | 496 |
A | B | C |
---|---|---|
0.13142 | 0.10536 | 0.10229 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.143 |
O2 | 0.000 | 0.000 | 1.584 |
F3 | 0.000 | 1.608 | -0.094 |
F4 | 0.000 | -1.608 | -0.094 |
F5 | 1.323 | 0.000 | -0.737 |
F6 | -1.323 | 0.000 | -0.737 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4403 | 1.6257 | 1.6257 | 1.5895 | 1.5895 | O2 | 1.4403 | 2.3243 | 2.3243 | 2.6716 | 2.6716 | F3 | 1.6257 | 2.3243 | 3.2164 | 2.1796 | 2.1796 | F4 | 1.6257 | 2.3243 | 3.2164 | 2.1796 | 2.1796 | F5 | 1.5895 | 2.6716 | 2.1796 | 2.1796 | 2.6467 | F6 | 1.5895 | 2.6716 | 2.1796 | 2.1796 | 2.6467 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.414 | O2 | S1 | F4 | 98.414 | |
O2 | S1 | F5 | 123.640 | O2 | S1 | F6 | 123.640 | |
F3 | S1 | F4 | 163.172 | F3 | S1 | F5 | 85.350 | |
F3 | S1 | F6 | 85.350 | F4 | S1 | F5 | 85.350 | |
F4 | S1 | F6 | 85.350 | F5 | S1 | F6 | 112.720 |