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 | -871.289914 |
Energy at 298.15K | -871.293169 |
HF Energy | -870.022611 |
Nuclear repulsion energy | 399.081504 |
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 | 1346 | 1315 | ||||
2 | A1 | 761 | 744 | ||||
3 | A1 | 619 | 605 | ||||
4 | A1 | 534 | 521 | ||||
5 | A1 | 163 | 160 | ||||
6 | A2 | 528 | 515 | ||||
7 | B1 | 915 | 894 | ||||
8 | B1 | 528 | 516 | ||||
9 | B1 | 266 | 260 | ||||
10 | B2 | 892 | 872 | ||||
11 | B2 | 595 | 581 | ||||
12 | B2 | 510 | 498 |
A | B | C |
---|---|---|
0.12795 | 0.10001 | 0.09978 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.150 |
O2 | 0.000 | 0.000 | 1.614 |
F3 | 0.000 | 1.646 | -0.071 |
F4 | 0.000 | -1.646 | -0.071 |
F5 | 1.319 | 0.000 | -0.780 |
F6 | -1.319 | 0.000 | -0.780 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4643 | 1.6603 | 1.6603 | 1.6135 | 1.6135 | O2 | 1.4643 | 2.3552 | 2.3552 | 2.7333 | 2.7333 | F3 | 1.6603 | 2.3552 | 3.2911 | 2.2247 | 2.2247 | F4 | 1.6603 | 2.3552 | 3.2911 | 2.2247 | 2.2247 | F5 | 1.6135 | 2.7333 | 2.2247 | 2.2247 | 2.6373 | F6 | 1.6135 | 2.7333 | 2.2247 | 2.2247 | 2.6373 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.640 | O2 | S1 | F4 | 97.640 | |
O2 | S1 | F5 | 125.191 | O2 | S1 | F6 | 125.191 | |
F3 | S1 | F4 | 164.721 | F3 | S1 | F5 | 85.606 | |
F3 | S1 | F6 | 85.606 | F4 | S1 | F5 | 85.606 | |
F4 | S1 | F6 | 85.606 | F5 | S1 | F6 | 109.618 |