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 | -871.497208 |
Energy at 298.15K | -871.500672 |
HF Energy | -870.150867 |
Nuclear repulsion energy | 406.488831 |
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 | 1331 | 1273 | ||||
2 | A1 | 750 | 717 | ||||
3 | A1 | 582 | 556 | ||||
4 | A1 | 541 | 517 | ||||
5 | A1 | 179 | 171 | ||||
6 | A2 | 527 | 504 | ||||
7 | B1 | 872 | 834 | ||||
8 | B1 | 522 | 499 | ||||
9 | B1 | 232 | 222 | ||||
10 | B2 | 836 | 799 | ||||
11 | B2 | 609 | 582 | ||||
12 | B2 | 535 | 512 |
A | B | C |
---|---|---|
0.13287 | 0.10367 | 0.10349 |
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 | 1.617 | -0.063 |
F4 | 0.000 | -1.617 | -0.063 |
F5 | 1.294 | 0.000 | -0.767 |
F6 | -1.294 | 0.000 | -0.767 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4413 | 1.6298 | 1.6298 | 1.5817 | 1.5817 | O2 | 1.4413 | 2.3081 | 2.3081 | 2.6838 | 2.6838 | F3 | 1.6298 | 2.3081 | 3.2334 | 2.1870 | 2.1870 | F4 | 1.6298 | 2.3081 | 3.2334 | 2.1870 | 2.1870 | F5 | 1.5817 | 2.6838 | 2.1870 | 2.1870 | 2.5872 | F6 | 1.5817 | 2.6838 | 2.1870 | 2.1870 | 2.5872 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.264 | O2 | S1 | F4 | 97.264 | |
O2 | S1 | F5 | 125.131 | O2 | S1 | F6 | 125.131 | |
F3 | S1 | F4 | 165.472 | F3 | S1 | F5 | 85.827 | |
F3 | S1 | F6 | 85.827 | F4 | S1 | F5 | 85.827 | |
F4 | S1 | F6 | 85.827 | F5 | S1 | F6 | 109.738 |