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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
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7958 |
0.5238 |
0.2931 |
|
-0.8322 |
0.4832 |
0.2597 |
C2 |
-0.5947 |
0.6652 |
-0.2811 |
|
0.5557 |
0.6899 |
-0.3006 |
C3 |
-1.5037 |
-0.4895 |
0.1203 |
|
1.5296 |
-0.3865 |
0.1616 |
F4 |
1.3686 |
-0.6677 |
-0.1698 |
|
-1.3204 |
-0.7606 |
-0.1604 |
H5 |
1.4487 |
1.3472 |
-0.0126 |
|
-1.5310 |
1.2497 |
-0.0894 |
H6 |
0.7717 |
0.4759 |
1.3871 |
|
-0.8232 |
0.4821 |
1.3550 |
H7 |
-0.5145 |
0.7219 |
-1.3715 |
|
0.4901 |
0.6964 |
-1.3935 |
H8 |
-1.0107 |
1.6211 |
0.0591 |
|
0.9044 |
1.6837 |
0.0047 |
H9 |
-2.4975 |
-0.3822 |
-0.3209 |
|
2.5218 |
-0.2339 |
-0.2699 |
H10 |
-1.0791 |
-1.4374 |
-0.2142 |
|
1.1717 |
-1.3727 |
-0.1384 |
H11 |
-1.6201 |
-0.5345 |
1.2073 |
|
1.6307 |
-0.3792 |
1.2511 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5110 |
2.5188 |
1.4007 |
1.0944 |
1.0953 |
2.1277 |
2.1265 |
3.4704 |
2.7602 |
2.7915 |
C2 |
1.5110 |
|
1.5234 |
2.3756 |
2.1708 |
2.1646 |
1.0949 |
1.0965 |
2.1724 |
2.1588 |
2.1694 |
C3 |
2.5188 |
1.5234 |
| 2.8924 |
3.4796 |
2.7775 |
2.1614 |
2.1682 |
1.0927 |
1.0912 |
1.0942 |
F4 |
1.4007 |
2.3756 |
2.8924 |
| 2.0226 |
2.0218 |
2.6308 |
3.3093 |
3.8796 |
2.5663 |
3.2934 |
H5 |
1.0944 |
2.1708 |
3.4796 |
2.0226 |
| 1.7823 |
2.4681 |
2.4756 |
4.3196 |
3.7662 |
3.8009 |
H6 |
1.0953 |
2.1646 |
2.7775 |
2.0218 |
1.7823 |
| 3.0536 |
2.5003 |
3.7871 |
3.1065 |
2.6027 |
H7 |
2.1277 |
1.0949 |
2.1614 |
2.6308 |
2.4681 |
3.0536 |
| 1.7611 |
2.5011 |
2.5142 |
3.0743 |
H8 |
2.1265 |
1.0965 |
2.1682 |
3.3093 |
2.4756 |
2.5003 |
1.7611 |
| 2.5236 |
3.0714 |
2.5172 |
H9 |
3.4704 |
2.1724 |
1.0927 |
3.8796 |
4.3196 |
3.7871 |
2.5011 |
2.5236 |
| 1.7711 |
1.7688 |
H10 |
2.7602 |
2.1588 |
1.0912 |
2.5663 |
3.7662 |
3.1065 |
2.5142 |
3.0714 |
1.7711 |
| 1.7688 |
H11 |
2.7915 |
2.1694 |
1.0942 |
3.2934 |
3.8009 |
2.6027 |
3.0743 |
2.5172 |
1.7688 |
1.7688 |
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Maximum atom distance is 4.3196Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.888 |
|
C2 |
C1 |
F4 |
109.839 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
108.569 |
|
C1 |
C2 |
H8 |
108.030 |
C2 |
C1 |
H5 |
111.472 |
|
C2 |
C1 |
H6 |
111.433 |
C2 |
C3 |
H9 |
110.924 |
|
C2 |
C3 |
H10 |
110.764 |
C2 |
C3 |
H11 |
111.124 |
|
C3 |
C2 |
H7 |
109.976 |
C3 |
C2 |
H8 |
110.260 |
|
F4 |
C1 |
H5 |
107.590 |
F4 |
C1 |
H6 |
107.523 |
|
H5 |
C1 |
H6 |
108.828 |
H7 |
C2 |
H8 |
106.916 |
|
H9 |
C3 |
H10 |
108.127 |
H9 |
C3 |
H11 |
107.802 |
|
H10 |
C3 |
H11 |
107.970 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.