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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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Geometry for CH2FCH2CH3 (1-Fluoropropane)
1A C1 gauche
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
B97D3/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7897 |
0.5201 |
0.3065 |
|
0.7504 |
0.5788 |
0.2998 |
| C2 |
-0.6015 |
0.6430 |
-0.2944 |
|
-0.6388 |
0.5940 |
-0.3180 |
| C3 |
-1.5551 |
-0.4847 |
0.1196 |
|
-1.5215 |
-0.5823 |
0.1176 |
| F4 |
1.4368 |
-0.6516 |
-0.1714 |
|
1.4782 |
-0.5603 |
-0.1392 |
| H5 |
1.4330 |
1.3719 |
0.0266 |
|
1.3399 |
1.4631 |
0.0027 |
| H6 |
0.7535 |
0.4316 |
1.4072 |
|
0.7072 |
0.5179 |
1.4021 |
| H7 |
-0.5102 |
0.6888 |
-1.3934 |
|
-0.5379 |
0.6160 |
-1.4169 |
| H8 |
-1.0040 |
1.6207 |
0.0308 |
|
-1.1080 |
1.5516 |
-0.0240 |
| H9 |
-2.5518 |
-0.3390 |
-0.3267 |
|
-2.5203 |
-0.5143 |
-0.3423 |
| H10 |
-1.1733 |
-1.4639 |
-0.2079 |
|
-1.0728 |
-1.5428 |
-0.1788 |
| H11 |
-1.6759 |
-0.5158 |
1.2161 |
|
-1.6527 |
-0.5916 |
1.2134 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5204 |
2.5579 |
1.4213 |
1.1035 |
1.1049 |
2.1466 |
2.1224 |
3.5078 |
2.8380 |
2.8248 |
| C2 |
1.5204 |
|
1.5338 |
2.4178 |
2.1848 |
2.1855 |
1.1037 |
1.1062 |
2.1838 |
2.1848 |
2.1860 |
| C3 |
2.5579 |
1.5338 |
| 3.0107 |
3.5191 |
2.7977 |
2.1813 |
2.1782 |
1.1017 |
1.1009 |
1.1036 |
| F4 |
1.4213 |
2.4178 |
3.0107 |
| 2.0331 |
2.0328 |
2.6609 |
3.3409 |
4.0038 |
2.7339 |
3.4107 |
| H5 |
1.1035 |
2.1848 |
3.5191 |
2.0331 |
| 1.8034 |
2.5018 |
2.4496 |
4.3509 |
3.8587 |
3.8267 |
| H6 |
1.1049 |
2.1855 |
2.7977 |
2.0328 |
1.8034 |
| 3.0833 |
2.5293 |
3.8112 |
3.1487 |
2.6146 |
| H7 |
2.1466 |
1.1037 |
2.1813 |
2.6609 |
2.5018 |
3.0833 |
| 1.7722 |
2.5223 |
2.5455 |
3.1015 |
| H8 |
2.1224 |
1.1062 |
2.1782 |
3.3409 |
2.4496 |
2.5293 |
1.7722 |
| 2.5227 |
3.0985 |
2.5340 |
| H9 |
3.5078 |
2.1838 |
1.1017 |
4.0038 |
4.3509 |
3.8112 |
2.5223 |
2.5227 |
| 1.7832 |
1.7829 |
| H10 |
2.8380 |
2.1848 |
1.1009 |
2.7339 |
3.8587 |
3.1487 |
2.5455 |
3.0985 |
1.7832 |
| 1.7831 |
| H11 |
2.8248 |
2.1860 |
1.1036 |
3.4107 |
3.8267 |
2.6146 |
3.1015 |
2.5340 |
1.7829 |
1.7831 |
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Maximum atom distance is 4.3509Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.752 |
|
C2 |
C1 |
F4 |
110.507 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.736 |
|
C1 |
C2 |
H8 |
106.746 |
|
C2 |
C1 |
H5 |
111.761 |
|
C2 |
C1 |
H6 |
111.731 |
|
C2 |
C3 |
H9 |
110.847 |
|
C2 |
C3 |
H10 |
110.982 |
|
C2 |
C3 |
H11 |
110.913 |
|
C3 |
C2 |
H7 |
110.531 |
|
C3 |
C2 |
H8 |
110.140 |
|
F4 |
C1 |
H5 |
106.595 |
|
F4 |
C1 |
H6 |
106.496 |
|
H5 |
C1 |
H6 |
109.490 |
|
H7 |
C2 |
H8 |
106.628 |
|
H9 |
C3 |
H10 |
108.111 |
|
H9 |
C3 |
H11 |
107.894 |
|
H10 |
C3 |
H11 |
107.968 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.