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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
wB97X-D/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.8019 |
0.5107 |
0.2943 |
|
0.7613 |
0.5721 |
0.2891 |
C2 |
-0.5936 |
0.6611 |
-0.2804 |
|
-0.6343 |
0.6112 |
-0.3034 |
C3 |
-1.5220 |
-0.4842 |
0.1183 |
|
-1.4864 |
-0.5850 |
0.1154 |
F4 |
1.3836 |
-0.6598 |
-0.1711 |
|
1.4276 |
-0.5669 |
-0.1400 |
H5 |
1.4463 |
1.3476 |
0.0011 |
|
1.3501 |
1.4438 |
-0.0192 |
H6 |
0.7705 |
0.4565 |
1.3900 |
|
0.7207 |
0.5434 |
1.3854 |
H7 |
-0.5168 |
0.7231 |
-1.3722 |
|
-0.5489 |
0.6510 |
-1.3956 |
H8 |
-1.0002 |
1.6203 |
0.0650 |
|
-1.1099 |
1.5485 |
0.0128 |
H9 |
-2.5138 |
-0.3610 |
-0.3268 |
|
-2.4790 |
-0.5418 |
-0.3428 |
H10 |
-1.1127 |
-1.4411 |
-0.2172 |
|
-1.0084 |
-1.5194 |
-0.1910 |
H11 |
-1.6433 |
-0.5322 |
1.2067 |
|
-1.6170 |
-0.6138 |
1.2034 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5167 |
2.5340 |
1.3875 |
1.0962 |
1.0975 |
2.1357 |
2.1287 |
3.4842 |
2.7815 |
2.8105 |
C2 |
1.5167 |
|
1.5272 |
2.3804 |
2.1707 |
2.1663 |
1.0963 |
1.0976 |
2.1758 |
2.1662 |
2.1765 |
C3 |
2.5340 |
1.5272 |
| 2.9252 |
3.4900 |
2.7852 |
2.1656 |
2.1689 |
1.0941 |
1.0934 |
1.0961 |
F4 |
1.3875 |
2.3804 |
2.9252 |
| 2.0158 |
2.0148 |
2.6394 |
3.3071 |
3.9120 |
2.6161 |
3.3281 |
H5 |
1.0962 |
2.1707 |
3.4900 |
2.0158 |
| 1.7832 |
2.4758 |
2.4625 |
4.3255 |
3.7911 |
3.8122 |
H6 |
1.0975 |
2.1663 |
2.7852 |
2.0148 |
1.7832 |
| 3.0591 |
2.4991 |
3.7951 |
3.1193 |
2.6148 |
H7 |
2.1357 |
1.0963 |
2.1656 |
2.6394 |
2.4758 |
3.0591 |
| 1.7618 |
2.5013 |
2.5245 |
3.0815 |
H8 |
2.1287 |
1.0976 |
2.1689 |
3.3071 |
2.4625 |
2.4991 |
1.7618 |
| 2.5239 |
3.0764 |
2.5199 |
H9 |
3.4842 |
2.1758 |
1.0941 |
3.9120 |
4.3255 |
3.7951 |
2.5013 |
2.5239 |
| 1.7725 |
1.7717 |
H10 |
2.7815 |
2.1662 |
1.0934 |
2.6161 |
3.7911 |
3.1193 |
2.5245 |
3.0764 |
1.7725 |
| 1.7706 |
H11 |
2.8105 |
2.1765 |
1.0961 |
3.3281 |
3.8122 |
2.6148 |
3.0815 |
2.5199 |
1.7717 |
1.7706 |
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Maximum atom distance is 4.3255Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.707 |
|
C2 |
C1 |
F4 |
110.014 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
108.571 |
|
C1 |
C2 |
H8 |
107.952 |
C2 |
C1 |
H5 |
111.336 |
|
C2 |
C1 |
H6 |
110.909 |
C2 |
C3 |
H9 |
111.124 |
|
C2 |
C3 |
H10 |
110.402 |
C2 |
C3 |
H11 |
111.058 |
|
C3 |
C2 |
H7 |
110.188 |
C3 |
C2 |
H8 |
110.369 |
|
F4 |
C1 |
H5 |
107.931 |
F4 |
C1 |
H6 |
107.772 |
|
H5 |
C1 |
H6 |
108.760 |
H7 |
C2 |
H8 |
106.851 |
|
H9 |
C3 |
H10 |
108.241 |
H9 |
C3 |
H11 |
107.972 |
|
H10 |
C3 |
H11 |
107.924 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.