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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -716.096754 |
Energy at 298.15K | -716.099779 |
HF Energy | -715.733005 |
Nuclear repulsion energy | 281.651686 |
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 | 1410 | 1353 | 211.50 | |||
2 | A1 | 855 | 821 | 40.00 | |||
3 | A1 | 469 | 450 | 33.79 | |||
4 | E | 979 | 939 | 220.69 | |||
4 | E | 979 | 939 | 220.66 | |||
5 | E | 458 | 439 | 40.30 | |||
5 | E | 458 | 439 | 40.31 | |||
6 | E | 324 | 310 | 0.54 | |||
6 | E | 323 | 310 | 0.54 |
A | B | C |
---|---|---|
0.15727 | 0.14946 | 0.14946 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.153 |
O2 | 0.000 | 0.000 | 1.602 |
F3 | 0.000 | 1.374 | -0.560 |
F4 | 1.190 | -0.687 | -0.560 |
F5 | -1.190 | -0.687 | -0.560 |
P1 | O2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
P1 | 1.4498 | 1.5475 | 1.5475 | 1.5475 | O2 | 1.4498 | 2.5615 | 2.5615 | 2.5615 | F3 | 1.5475 | 2.5615 | 2.3796 | 2.3796 | F4 | 1.5475 | 2.5615 | 2.3796 | 2.3796 | F5 | 1.5475 | 2.5615 | 2.3796 | 2.3796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | F3 | 117.398 | O2 | P1 | F4 | 117.398 | |
O2 | P1 | F5 | 117.398 | F3 | P1 | F4 | 100.508 | |
F3 | P1 | F5 | 100.508 | F4 | P1 | F5 | 100.508 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 1.166 | |||
2 | O | -0.459 | |||
3 | F | -0.236 | |||
4 | F | -0.236 | |||
5 | F | -0.236 |
x | y | z | |
---|---|---|---|
x | 3.101 | 0.000 | 0.000 |
y | 0.000 | 3.101 | 0.000 |
z | 0.000 | 0.000 | 3.667 |
<r2> | 100.727 |
---|---|
(<r2>)1/2 | 10.036 |