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 | -797.011340 |
Energy at 298.15K | -797.013651 |
HF Energy | -796.729136 |
Nuclear repulsion energy | 293.778834 |
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 | 882 | 837 | 103.57 | |||
2 | A1 | 595 | 565 | 2.51 | |||
3 | A1 | 499 | 473 | 22.83 | |||
4 | A1 | 194 | 184 | 0.49 | |||
5 | A2 | 446 | 423 | 0.00 | |||
6 | B1 | 871 | 827 | 152.85 | |||
7 | B1 | 338 | 321 | 10.60 | |||
8 | B2 | 820 | 778 | 524.44 | |||
9 | B2 | 506 | 481 | 2.92 |
A | B | C |
---|---|---|
0.21185 | 0.13303 | 0.10340 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.391 |
F2 | 0.000 | 1.663 | 0.263 |
F3 | 0.000 | -1.663 | 0.263 |
F4 | 1.235 | 0.000 | -0.610 |
F5 | -1.235 | 0.000 | -0.610 |
S1 | F2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
S1 | 1.6680 | 1.6680 | 1.5893 | 1.5893 | F2 | 1.6680 | 3.3262 | 2.2477 | 2.2477 | F3 | 1.6680 | 3.3262 | 2.2477 | 2.2477 | F4 | 1.5893 | 2.2477 | 2.2477 | 2.4698 | F5 | 1.5893 | 2.2477 | 2.2477 | 2.4698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 171.203 | F2 | S1 | F4 | 87.233 | |
F2 | S1 | F5 | 87.233 | F3 | S1 | F4 | 87.233 | |
F3 | S1 | F5 | 87.233 | F4 | S1 | F5 | 101.972 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 1.504 | |||
2 | F | -0.433 | |||
3 | F | -0.433 | |||
4 | F | -0.319 | |||
5 | F | -0.319 |
x | y | z | |
---|---|---|---|
x | 3.248 | 0.000 | 0.000 |
y | 0.000 | 4.074 | 0.000 |
z | 0.000 | 0.000 | 2.527 |
<r2> | 108.011 |
---|---|
(<r2>)1/2 | 10.393 |