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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 CH2CHCH2F (Allyl Fluoride)
1A C1 gauche
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
QCISD/daug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6117 |
0.4259 |
0.3459 |
|
-0.5942 |
0.5196 |
0.2286 |
| C2 |
0.6500 |
-0.3887 |
0.2606 |
|
0.6518 |
-0.3156 |
0.3422 |
| C3 |
1.8076 |
0.1011 |
-0.2281 |
|
1.8010 |
-0.0085 |
-0.2932 |
| F4 |
-1.6465 |
-0.2205 |
-0.3700 |
|
-1.6603 |
-0.2766 |
-0.2515 |
| H5 |
2.7186 |
-0.5031 |
-0.2538 |
|
2.7015 |
-0.6170 |
-0.1723 |
| H6 |
1.8756 |
1.1248 |
-0.6123 |
|
1.8725 |
0.8656 |
-0.9498 |
| H7 |
0.5920 |
-1.4173 |
0.6346 |
|
0.5898 |
-1.1974 |
0.9900 |
| H8 |
-0.9657 |
0.5232 |
1.3860 |
|
-0.9143 |
0.9112 |
1.2088 |
| H9 |
-0.4777 |
1.4266 |
-0.0958 |
|
-0.4588 |
1.3540 |
-0.4784 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5043 |
2.5076 |
1.4146 |
3.5091 |
2.7556 |
2.2202 |
1.1030 |
1.1021 |
| C2 |
1.5043 |
|
1.3486 |
2.3874 |
2.1347 |
2.1342 |
1.0960 |
2.1700 |
2.1666 |
| C3 |
2.5076 |
1.3486 |
| 3.4719 |
1.0935 |
1.0955 |
2.1277 |
3.2365 |
2.6453 |
| F4 |
1.4146 |
2.3874 |
3.4719 |
| 4.3758 |
3.7780 |
2.7299 |
2.0248 |
2.0381 |
| H5 |
3.5091 |
2.1347 |
1.0935 |
4.3758 |
| 1.8680 |
2.4794 |
4.1614 |
3.7371 |
| H6 |
2.7556 |
2.1342 |
1.0955 |
3.7780 |
1.8680 |
| 3.1087 |
3.5253 |
2.4281 |
| H7 |
2.2202 |
1.0960 |
2.1277 |
2.7299 |
2.4794 |
3.1087 |
| 2.5994 |
3.1250 |
| H8 |
1.1030 |
2.1700 |
3.2365 |
2.0248 |
4.1614 |
3.5253 |
2.5994 |
| 1.8028 |
| H9 |
1.1021 |
2.1666 |
2.6453 |
2.0381 |
3.7371 |
2.4281 |
3.1250 |
1.8028 |
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Maximum atom distance is 4.3758Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.946 |
|
C2 |
C1 |
F4 |
109.719 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.390 |
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C2 |
C1 |
H8 |
111.744 |
|
C2 |
C1 |
H9 |
111.533 |
|
C2 |
C3 |
H5 |
121.531 |
|
C2 |
C3 |
H6 |
121.310 |
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C3 |
C2 |
H7 |
120.658 |
|
F4 |
C1 |
H8 |
106.426 |
|
F4 |
C1 |
H9 |
107.517 |
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H5 |
C3 |
H6 |
117.158 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.