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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
B3LYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8004 |
0.5187 |
0.2955 |
|
0.7594 |
0.5800 |
0.2897 |
| C2 |
-0.5957 |
0.6591 |
-0.2810 |
|
-0.6362 |
0.6091 |
-0.3042 |
| C3 |
-1.5305 |
-0.4851 |
0.1185 |
|
-1.4949 |
-0.5861 |
0.1161 |
| F4 |
1.3946 |
-0.6629 |
-0.1697 |
|
1.4387 |
-0.5695 |
-0.1382 |
| H5 |
1.4452 |
1.3488 |
-0.0072 |
|
1.3493 |
1.4445 |
-0.0285 |
| H6 |
0.7781 |
0.4608 |
1.3890 |
|
0.7283 |
0.5489 |
1.3840 |
| H7 |
-0.5162 |
0.7165 |
-1.3717 |
|
-0.5480 |
0.6437 |
-1.3952 |
| H8 |
-1.0018 |
1.6206 |
0.0559 |
|
-1.1111 |
1.5486 |
0.0031 |
| H9 |
-2.5141 |
-0.3711 |
-0.3433 |
|
-2.4785 |
-0.5520 |
-0.3584 |
| H10 |
-1.1162 |
-1.4446 |
-0.1972 |
|
-1.0121 |
-1.5226 |
-0.1700 |
| H11 |
-1.6710 |
-0.5209 |
1.2034 |
|
-1.6454 |
-0.6036 |
1.2001 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5169 |
2.5440 |
1.4021 |
1.0939 |
1.0952 |
2.1336 |
2.1258 |
3.4908 |
2.7875 |
2.8306 |
| C2 |
1.5169 |
|
1.5306 |
2.3919 |
2.1716 |
2.1715 |
1.0951 |
1.0967 |
2.1784 |
2.1687 |
2.1799 |
| C3 |
2.5440 |
1.5306 |
| 2.9446 |
3.4977 |
2.7998 |
2.1664 |
2.1719 |
1.0926 |
1.0917 |
1.0945 |
| F4 |
1.4021 |
2.3919 |
2.9446 |
| 2.0189 |
2.0180 |
2.6455 |
3.3178 |
3.9234 |
2.6298 |
3.3621 |
| H5 |
1.0939 |
2.1716 |
3.4977 |
2.0189 |
| 1.7840 |
2.4716 |
2.4628 |
4.3298 |
3.7947 |
3.8304 |
| H6 |
1.0952 |
2.1715 |
2.7998 |
2.0180 |
1.7840 |
| 3.0597 |
2.5080 |
3.8120 |
3.1200 |
2.6451 |
| H7 |
2.1336 |
1.0951 |
2.1664 |
2.6455 |
2.4716 |
3.0597 |
| 1.7582 |
2.4964 |
2.5317 |
3.0815 |
| H8 |
2.1258 |
1.0967 |
2.1719 |
3.3178 |
2.4628 |
2.5080 |
1.7582 |
| 2.5324 |
3.0777 |
2.5200 |
| H9 |
3.4908 |
2.1784 |
1.0926 |
3.9234 |
4.3298 |
3.8120 |
2.4964 |
2.5324 |
| 1.7686 |
1.7679 |
| H10 |
2.7875 |
2.1687 |
1.0917 |
2.6298 |
3.7947 |
3.1200 |
2.5317 |
3.0777 |
1.7686 |
| 1.7671 |
| H11 |
2.8306 |
2.1799 |
1.0945 |
3.3621 |
3.8304 |
2.6451 |
3.0815 |
2.5200 |
1.7679 |
1.7671 |
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Maximum atom distance is 4.3298Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.187 |
|
C2 |
C1 |
F4 |
109.995 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.456 |
|
C1 |
C2 |
H8 |
107.766 |
|
C2 |
C1 |
H5 |
111.539 |
|
C2 |
C1 |
H6 |
111.446 |
|
C2 |
C3 |
H9 |
111.193 |
|
C2 |
C3 |
H10 |
110.469 |
|
C2 |
C3 |
H11 |
111.194 |
|
C3 |
C2 |
H7 |
110.088 |
|
C3 |
C2 |
H8 |
110.430 |
|
F4 |
C1 |
H5 |
107.328 |
|
F4 |
C1 |
H6 |
107.180 |
|
H5 |
C1 |
H6 |
109.172 |
|
H7 |
C2 |
H8 |
106.671 |
|
H9 |
C3 |
H10 |
108.129 |
|
H9 |
C3 |
H11 |
107.868 |
|
H10 |
C3 |
H11 |
107.855 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.