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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
B2PLYP=FULL/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7908 |
0.5217 |
0.3031 |
|
-0.8294 |
0.4754 |
0.2747 |
C2 |
-0.5978 |
0.6504 |
-0.2903 |
|
0.5553 |
0.6800 |
-0.3063 |
C3 |
-1.5374 |
-0.4854 |
0.1198 |
|
1.5655 |
-0.3723 |
0.1554 |
F4 |
1.4123 |
-0.6568 |
-0.1712 |
|
-1.3607 |
-0.7595 |
-0.1643 |
H5 |
1.4406 |
1.3581 |
0.0136 |
|
-1.5315 |
1.2537 |
-0.0523 |
H6 |
0.7619 |
0.4407 |
1.3990 |
|
-0.8108 |
0.4351 |
1.3731 |
H7 |
-0.5089 |
0.6993 |
-1.3852 |
|
0.4790 |
0.6842 |
-1.4032 |
H8 |
-1.0033 |
1.6198 |
0.0409 |
|
0.8877 |
1.6864 |
-0.0054 |
H9 |
-2.5309 |
-0.3528 |
-0.3279 |
|
2.5538 |
-0.1863 |
-0.2848 |
H10 |
-1.1427 |
-1.4555 |
-0.2064 |
|
1.2439 |
-1.3784 |
-0.1403 |
H11 |
-1.6612 |
-0.5181 |
1.2118 |
|
1.6755 |
-0.3580 |
1.2493 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5155 |
2.5433 |
1.4142 |
1.0980 |
1.0993 |
2.1380 |
2.1198 |
3.4924 |
2.8120 |
2.8141 |
C2 |
1.5155 |
|
1.5301 |
2.4007 |
2.1790 |
2.1786 |
1.0996 |
1.1018 |
2.1783 |
2.1769 |
2.1800 |
C3 |
2.5433 |
1.5301 |
| 2.9690 |
3.5040 |
2.7895 |
2.1740 |
2.1734 |
1.0977 |
1.0970 |
1.0995 |
F4 |
1.4142 |
2.4007 |
2.9690 |
| 2.0236 |
2.0232 |
2.6464 |
3.3261 |
3.9580 |
2.6772 |
3.3731 |
H5 |
1.0980 |
2.1790 |
3.5040 |
2.0236 |
| 1.7948 |
2.4882 |
2.4580 |
4.3378 |
3.8260 |
3.8180 |
H6 |
1.0993 |
2.1786 |
2.7895 |
2.0232 |
1.7948 |
| 3.0714 |
2.5200 |
3.8019 |
3.1306 |
2.6127 |
H7 |
2.1380 |
1.0996 |
2.1740 |
2.6464 |
2.4882 |
3.0714 |
| 1.7679 |
2.5127 |
2.5366 |
3.0910 |
H8 |
2.1198 |
1.1018 |
2.1734 |
3.3261 |
2.4580 |
2.5200 |
1.7679 |
| 2.5221 |
3.0884 |
2.5248 |
H9 |
3.4924 |
2.1783 |
1.0977 |
3.9580 |
4.3378 |
3.8019 |
2.5127 |
2.5221 |
| 1.7770 |
1.7760 |
H10 |
2.8120 |
2.1769 |
1.0970 |
2.6772 |
3.8260 |
3.1306 |
2.5366 |
3.0884 |
1.7770 |
| 1.7773 |
H11 |
2.8141 |
2.1800 |
1.0995 |
3.3731 |
3.8180 |
2.6127 |
3.0910 |
2.5248 |
1.7760 |
1.7773 |
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Maximum atom distance is 4.3378Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.247 |
|
C2 |
C1 |
F4 |
110.006 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
108.636 |
|
C1 |
C2 |
H8 |
107.112 |
C2 |
C1 |
H5 |
111.981 |
|
C2 |
C1 |
H6 |
111.871 |
C2 |
C3 |
H9 |
110.909 |
|
C2 |
C3 |
H10 |
110.846 |
C2 |
C3 |
H11 |
110.941 |
|
C3 |
C2 |
H7 |
110.458 |
C3 |
C2 |
H8 |
110.277 |
|
F4 |
C1 |
H5 |
106.638 |
F4 |
C1 |
H6 |
106.533 |
|
H5 |
C1 |
H6 |
109.537 |
H7 |
C2 |
H8 |
106.856 |
|
H9 |
C3 |
H10 |
108.133 |
H9 |
C3 |
H11 |
107.862 |
|
H10 |
C3 |
H11 |
108.026 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.