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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3COF (Acetyl fluoride)
1A' NULL
1910171554
InChI=1S/C2H3FO/c1-2(3)4/h1H3 INChIKey=JUCMRTZQCZRJDC-UHFFFAOYSA-N
B1B95/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1853 |
0.0000 |
|
0.1134 |
-0.1465 |
0.0000 |
| C2 |
1.0374 |
-0.8782 |
0.0000 |
|
-1.3579 |
0.0589 |
0.0000 |
| O3 |
0.1317 |
1.3558 |
0.0000 |
|
0.7262 |
-1.1525 |
0.0000 |
| F4 |
-1.2352 |
-0.3600 |
0.0000 |
|
0.7560 |
1.0411 |
0.0000 |
| H5 |
2.0232 |
-0.4308 |
0.0000 |
|
-1.8633 |
-0.8984 |
0.0000 |
| H6 |
0.9077 |
-1.5090 |
0.8762 |
|
-1.6417 |
0.6371 |
0.8762 |
| H7 |
0.9077 |
-1.5090 |
-0.8762 |
|
-1.6417 |
0.6371 |
-0.8762 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4856 |
1.1780 |
1.3502 |
2.1149 |
2.1124 |
2.1124 |
| C2 |
1.4856 |
| 2.4106 |
2.3309 |
1.0825 |
1.0874 |
1.0874 |
| O3 |
1.1780 |
2.4106 |
| 2.1938 |
2.6019 |
3.0947 |
3.0947 |
| F4 |
1.3502 |
2.3309 |
2.1938 |
| 3.2592 |
2.5846 |
2.5846 |
| H5 |
2.1149 |
1.0825 |
2.6019 |
3.2592 |
| 1.7817 |
1.7817 |
| H6 |
2.1124 |
1.0874 |
3.0947 |
2.5846 |
1.7817 |
| 1.7523 |
| H7 |
2.1124 |
1.0874 |
3.0947 |
2.5846 |
1.7817 |
1.7523 |
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Maximum atom distance is 3.2592Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
129.288 |
|
C2 |
C1 |
F4 |
110.472 |
|
O3 |
C1 |
F4 |
120.239 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
109.884 |
|
C1 |
C2 |
H6 |
109.389 |
|
C1 |
C2 |
H7 |
109.389 |
|
H5 |
C2 |
H6 |
110.387 |
|
H5 |
C2 |
H7 |
110.387 |
|
H6 |
C2 |
H7 |
107.360 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.