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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
HSEh1PBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7920 |
0.5125 |
0.3004 |
|
0.7523 |
0.5724 |
0.2942 |
| C2 |
-0.5940 |
0.6484 |
-0.2860 |
|
-0.6327 |
0.5991 |
-0.3096 |
| C3 |
-1.5342 |
-0.4806 |
0.1180 |
|
-1.4999 |
-0.5792 |
0.1158 |
| F4 |
1.4058 |
-0.6523 |
-0.1713 |
|
1.4482 |
-0.5607 |
-0.1392 |
| H5 |
1.4367 |
1.3514 |
0.0169 |
|
1.3428 |
1.4448 |
-0.0058 |
| H6 |
0.7615 |
0.4352 |
1.3940 |
|
0.7142 |
0.5225 |
1.3891 |
| H7 |
-0.5085 |
0.7019 |
-1.3781 |
|
-0.5380 |
0.6291 |
-1.4018 |
| H8 |
-0.9956 |
1.6158 |
0.0444 |
|
-1.1019 |
1.5459 |
-0.0100 |
| H9 |
-2.5249 |
-0.3464 |
-0.3263 |
|
-2.4920 |
-0.5238 |
-0.3420 |
| H10 |
-1.1456 |
-1.4487 |
-0.2101 |
|
-1.0436 |
-1.5275 |
-0.1817 |
| H11 |
-1.6587 |
-0.5206 |
1.2061 |
|
-1.6343 |
-0.5984 |
1.2033 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5111 |
2.5358 |
1.3986 |
1.0954 |
1.0967 |
2.1318 |
2.1162 |
3.4831 |
2.8038 |
2.8095 |
| C2 |
1.5111 |
|
1.5237 |
2.3884 |
2.1702 |
2.1692 |
1.0967 |
1.0983 |
2.1724 |
2.1697 |
2.1740 |
| C3 |
2.5358 |
1.5237 |
| 2.9592 |
3.4918 |
2.7816 |
2.1653 |
2.1657 |
1.0941 |
1.0936 |
1.0959 |
| F4 |
1.3986 |
2.3884 |
2.9592 |
| 2.0128 |
2.0120 |
2.6372 |
3.3103 |
3.9457 |
2.6732 |
3.3624 |
| H5 |
1.0954 |
2.1702 |
3.4918 |
2.0128 |
| 1.7865 |
2.4802 |
2.4468 |
4.3237 |
3.8158 |
3.8079 |
| H6 |
1.0967 |
2.1692 |
2.7816 |
2.0120 |
1.7865 |
| 3.0608 |
2.5106 |
3.7909 |
3.1240 |
2.6089 |
| H7 |
2.1318 |
1.0967 |
2.1653 |
2.6372 |
2.4802 |
3.0608 |
| 1.7595 |
2.5042 |
2.5289 |
3.0815 |
| H8 |
2.1162 |
1.0983 |
2.1657 |
3.3103 |
2.4468 |
2.5106 |
1.7595 |
| 2.5153 |
3.0787 |
2.5207 |
| H9 |
3.4831 |
2.1724 |
1.0941 |
3.9457 |
4.3237 |
3.7909 |
2.5042 |
2.5153 |
| 1.7694 |
1.7689 |
| H10 |
2.8038 |
2.1697 |
1.0936 |
2.6732 |
3.8158 |
3.1240 |
2.5289 |
3.0787 |
1.7694 |
| 1.7693 |
| H11 |
2.8095 |
2.1740 |
1.0959 |
3.3624 |
3.8079 |
2.6089 |
3.0815 |
2.5207 |
1.7689 |
1.7693 |
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Maximum atom distance is 4.3237Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.353 |
|
C2 |
C1 |
F4 |
110.277 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.620 |
|
C1 |
C2 |
H8 |
107.326 |
|
C2 |
C1 |
H5 |
111.748 |
|
C2 |
C1 |
H6 |
111.582 |
|
C2 |
C3 |
H9 |
111.110 |
|
C2 |
C3 |
H10 |
110.924 |
|
C2 |
C3 |
H11 |
111.126 |
|
C3 |
C2 |
H7 |
110.386 |
|
C3 |
C2 |
H8 |
110.322 |
|
F4 |
C1 |
H5 |
106.990 |
|
F4 |
C1 |
H6 |
106.849 |
|
H5 |
C1 |
H6 |
109.172 |
|
H7 |
C2 |
H8 |
106.561 |
|
H9 |
C3 |
H10 |
107.965 |
|
H9 |
C3 |
H11 |
107.751 |
|
H10 |
C3 |
H11 |
107.816 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.