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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
MP2/6-31G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7968 |
0.5246 |
0.2905 |
|
0.7539 |
0.5872 |
0.2853 |
C2 |
-0.5961 |
0.6664 |
-0.2793 |
|
-0.6387 |
0.6150 |
-0.3018 |
C3 |
-1.5025 |
-0.4908 |
0.1199 |
|
-1.4650 |
-0.5941 |
0.1170 |
F4 |
1.3674 |
-0.6687 |
-0.1687 |
|
1.4135 |
-0.5730 |
-0.1382 |
H5 |
1.4451 |
1.3459 |
-0.0185 |
|
1.3456 |
1.4450 |
-0.0376 |
H6 |
0.7738 |
0.4830 |
1.3816 |
|
0.7211 |
0.5704 |
1.3768 |
H7 |
-0.5203 |
0.7279 |
-1.3660 |
|
-0.5548 |
0.6555 |
-1.3889 |
H8 |
-1.0094 |
1.6168 |
0.0664 |
|
-1.1228 |
1.5416 |
0.0159 |
H9 |
-2.4937 |
-0.3841 |
-0.3171 |
|
-2.4561 |
-0.5692 |
-0.3323 |
H10 |
-1.0769 |
-1.4328 |
-0.2176 |
|
-0.9693 |
-1.5111 |
-0.1926 |
H11 |
-1.6146 |
-0.5393 |
1.2032 |
|
-1.5861 |
-0.6242 |
1.2001 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5116 |
2.5193 |
1.4002 |
1.0910 |
1.0921 |
2.1261 |
2.1226 |
3.4673 |
2.7569 |
2.7892 |
C2 |
1.5116 |
|
1.5232 |
2.3769 |
2.1671 |
2.1608 |
1.0911 |
1.0926 |
2.1693 |
2.1544 |
2.1654 |
C3 |
2.5193 |
1.5232 |
| 2.8898 |
3.4758 |
2.7788 |
2.1582 |
2.1653 |
1.0885 |
1.0874 |
1.0902 |
F4 |
1.4002 |
2.3769 |
2.8898 |
| 2.0216 |
2.0204 |
2.6358 |
3.3058 |
3.8744 |
2.5614 |
3.2850 |
H5 |
1.0910 |
2.1671 |
3.4758 |
2.0216 |
| 1.7764 |
2.4619 |
2.4709 |
4.3123 |
3.7578 |
3.7958 |
H6 |
1.0921 |
2.1608 |
2.7788 |
2.0204 |
1.7764 |
| 3.0470 |
2.4891 |
3.7834 |
3.1069 |
2.6041 |
H7 |
2.1261 |
1.0911 |
2.1582 |
2.6358 |
2.4619 |
3.0470 |
| 1.7553 |
2.4962 |
2.5094 |
3.0666 |
H8 |
2.1226 |
1.0926 |
2.1653 |
3.3058 |
2.4709 |
2.4891 |
1.7553 |
| 2.5207 |
3.0636 |
2.5115 |
H9 |
3.4673 |
2.1693 |
1.0885 |
3.8744 |
4.3123 |
3.7834 |
2.4962 |
2.5207 |
| 1.7655 |
1.7630 |
H10 |
2.7569 |
2.1544 |
1.0874 |
2.5614 |
3.7578 |
3.1069 |
2.5094 |
3.0636 |
1.7655 |
| 1.7625 |
H11 |
2.7892 |
2.1654 |
1.0902 |
3.2850 |
3.7958 |
2.6041 |
3.0666 |
2.5115 |
1.7630 |
1.7625 |
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Maximum atom distance is 4.3123Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.230 |
|
C2 |
C1 |
F4 |
109.378 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
108.469 |
|
C1 |
C2 |
H8 |
108.111 |
C2 |
C1 |
H5 |
111.732 |
|
C2 |
C1 |
H6 |
111.153 |
C2 |
C3 |
H9 |
111.236 |
|
C2 |
C3 |
H10 |
110.114 |
C2 |
C3 |
H11 |
110.817 |
|
C3 |
C2 |
H7 |
110.194 |
C3 |
C2 |
H8 |
110.663 |
|
F4 |
C1 |
H5 |
107.845 |
F4 |
C1 |
H6 |
107.678 |
|
H5 |
C1 |
H6 |
108.916 |
H7 |
C2 |
H8 |
106.998 |
|
H9 |
C3 |
H10 |
108.469 |
H9 |
C3 |
H11 |
108.034 |
|
H10 |
C3 |
H11 |
108.070 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.