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 | -866.054111 |
Energy at 298.15K | -866.057060 |
HF Energy | -865.301231 |
Nuclear repulsion energy | 386.221829 |
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 | 1205 | 1180 | ||||
2 | A1 | 689 | 675 | ||||
3 | A1 | 611 | 598 | ||||
4 | A1 | 441 | 432 | ||||
5 | A1 | 127 | 125 | ||||
6 | A2 | 427 | 418 | ||||
7 | B1 | 884 | 866 | ||||
8 | B1 | 433 | 424 | ||||
9 | B1 | 240 | 235 | ||||
10 | B2 | 878 | 859 | ||||
11 | B2 | 480 | 470 | ||||
12 | B2 | 402 | 393 |
A | B | C |
---|---|---|
0.11681 | 0.09641 | 0.09307 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.155 |
O2 | 0.000 | 0.000 | 1.700 |
F3 | 0.000 | 1.669 | -0.146 |
F4 | 0.000 | -1.669 | -0.146 |
F5 | 1.408 | 0.000 | -0.748 |
F6 | -1.408 | 0.000 | -0.748 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5455 | 1.6958 | 1.6958 | 1.6720 | 1.6720 | O2 | 1.5455 | 2.4886 | 2.4886 | 2.8237 | 2.8237 | F3 | 1.6958 | 2.4886 | 3.3379 | 2.2648 | 2.2648 | F4 | 1.6958 | 2.4886 | 3.3379 | 2.2648 | 2.2648 | F5 | 1.6720 | 2.8237 | 2.2648 | 2.2648 | 2.8154 | F6 | 1.6720 | 2.8237 | 2.2648 | 2.2648 | 2.8154 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 100.206 | O2 | S1 | F4 | 100.206 | |
O2 | S1 | F5 | 122.657 | O2 | S1 | F6 | 122.657 | |
F3 | S1 | F4 | 159.589 | F3 | S1 | F5 | 84.514 | |
F3 | S1 | F6 | 84.514 | F4 | S1 | F5 | 84.514 | |
F4 | S1 | F6 | 84.514 | F5 | S1 | F6 | 114.686 |