Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -871.421647 |
Energy at 298.15K | -871.425443 |
HF Energy | -870.039324 |
Nuclear repulsion energy | 417.871130 |
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 | 1431 | 1348 | 220.14 | |||
2 | A1 | 835 | 786 | 44.66 | |||
3 | A1 | 637 | 600 | 3.46 | |||
4 | A1 | 587 | 553 | 27.77 | |||
5 | A1 | 201 | 189 | 0.01 | |||
6 | A2 | 574 | 540 | 0.00 | |||
7 | B1 | 972 | 915 | 224.75 | |||
8 | B1 | 582 | 548 | 22.96 | |||
9 | B1 | 274 | 258 | 0.41 | |||
10 | B2 | 890 | 838 | 423.09 | |||
11 | B2 | 657 | 618 | 36.63 | |||
12 | B2 | 570 | 537 | 0.03 |
A | B | C |
---|---|---|
0.14018 | 0.11036 | 0.10867 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.132 |
O2 | 0.000 | 0.000 | 1.541 |
F3 | 0.000 | 1.571 | -0.073 |
F4 | 0.000 | -1.571 | -0.073 |
F5 | 1.270 | 0.000 | -0.729 |
F6 | -1.270 | 0.000 | -0.729 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4091 | 1.5846 | 1.5846 | 1.5348 | 1.5348 | O2 | 1.4091 | 2.2529 | 2.2529 | 2.6016 | 2.6016 | F3 | 1.5846 | 2.2529 | 3.1426 | 2.1244 | 2.1244 | F4 | 1.5846 | 2.2529 | 3.1426 | 2.1244 | 2.1244 | F5 | 1.5348 | 2.6016 | 2.1244 | 2.1244 | 2.5408 | F6 | 1.5348 | 2.6016 | 2.1244 | 2.1244 | 2.5408 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.448 | O2 | S1 | F4 | 97.448 | |
O2 | S1 | F5 | 124.137 | O2 | S1 | F6 | 124.137 | |
F3 | S1 | F4 | 165.105 | F3 | S1 | F5 | 85.829 | |
F3 | S1 | F6 | 85.829 | F4 | S1 | F5 | 85.829 | |
F4 | S1 | F6 | 85.829 | F5 | S1 | F6 | 111.727 |