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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
CCD/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7980 |
0.5549 |
0.3003 |
|
-0.8440 |
0.4971 |
0.2746 |
| C2 |
-0.6100 |
0.6678 |
-0.2916 |
|
0.5585 |
0.7062 |
-0.3041 |
| C3 |
-1.5323 |
-0.5031 |
0.1255 |
|
1.5657 |
-0.3744 |
0.1580 |
| F4 |
1.4093 |
-0.6824 |
-0.1685 |
|
-1.3476 |
-0.7981 |
-0.1646 |
| H5 |
1.4540 |
1.3762 |
-0.0234 |
|
-1.5591 |
1.2536 |
-0.0808 |
| H6 |
0.7806 |
0.5030 |
1.3999 |
|
-0.8378 |
0.4781 |
1.3754 |
| H7 |
-0.5261 |
0.7067 |
-1.3914 |
|
0.4871 |
0.7070 |
-1.4054 |
| H8 |
-1.0417 |
1.6321 |
0.0339 |
|
0.9071 |
1.7109 |
-0.0021 |
| H9 |
-2.5269 |
-0.4025 |
-0.3375 |
|
2.5555 |
-0.2073 |
-0.2963 |
| H10 |
-1.0937 |
-1.4614 |
-0.1912 |
|
1.2098 |
-1.3735 |
-0.1354 |
| H11 |
-1.6645 |
-0.5293 |
1.2209 |
|
1.6844 |
-0.3588 |
1.2552 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5315 |
2.5651 |
1.4575 |
1.0999 |
1.1010 |
2.1536 |
2.1485 |
3.5183 |
2.8081 |
2.8437 |
| C2 |
1.5315 |
|
1.5477 |
2.4323 |
2.1987 |
2.1960 |
1.1036 |
1.1056 |
2.1959 |
2.1857 |
2.1984 |
| C3 |
2.5651 |
1.5477 |
| 2.9616 |
3.5316 |
2.8259 |
2.1856 |
2.1927 |
1.1018 |
1.1004 |
1.1037 |
| F4 |
1.4575 |
2.4323 |
2.9616 |
| 2.0643 |
2.0640 |
2.6779 |
3.3772 |
3.9498 |
2.6215 |
3.3767 |
| H5 |
1.0999 |
2.1987 |
3.5316 |
2.0643 |
| 1.8006 |
2.4981 |
2.5095 |
4.3716 |
3.8172 |
3.8607 |
| H6 |
1.1010 |
2.1960 |
2.8259 |
2.0640 |
1.8006 |
| 3.0888 |
2.5421 |
3.8443 |
3.1470 |
2.6601 |
| H7 |
2.1536 |
1.1036 |
2.1856 |
2.6779 |
2.4981 |
3.0888 |
| 1.7758 |
2.5187 |
2.5423 |
3.1061 |
| H8 |
2.1485 |
1.1056 |
2.1927 |
3.3772 |
2.5095 |
2.5421 |
1.7758 |
| 2.5462 |
3.1021 |
2.5433 |
| H9 |
3.5183 |
2.1959 |
1.1018 |
3.9498 |
4.3716 |
3.8443 |
2.5187 |
2.5462 |
| 1.7880 |
1.7857 |
| H10 |
2.8081 |
2.1857 |
1.1004 |
2.6215 |
3.8172 |
3.1470 |
2.5423 |
3.1021 |
1.7880 |
| 1.7857 |
| H11 |
2.8437 |
2.1984 |
1.1037 |
3.3767 |
3.8607 |
2.6601 |
3.1061 |
2.5433 |
1.7857 |
1.7857 |
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Maximum atom distance is 4.3716Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.821 |
|
C2 |
C1 |
F4 |
108.897 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.534 |
|
C1 |
C2 |
H8 |
108.032 |
|
C2 |
C1 |
H5 |
112.302 |
|
C2 |
C1 |
H6 |
112.024 |
|
C2 |
C3 |
H9 |
110.829 |
|
C2 |
C3 |
H10 |
110.107 |
|
C2 |
C3 |
H11 |
110.907 |
|
C3 |
C2 |
H7 |
109.910 |
|
C3 |
C2 |
H8 |
110.354 |
|
F4 |
C1 |
H5 |
106.805 |
|
F4 |
C1 |
H6 |
106.728 |
|
H5 |
C1 |
H6 |
109.791 |
|
H7 |
C2 |
H8 |
106.995 |
|
H9 |
C3 |
H10 |
108.565 |
|
H9 |
C3 |
H11 |
108.128 |
|
H10 |
C3 |
H11 |
108.221 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.