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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
CCSD=FULL/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7924 |
0.5074 |
0.3007 |
|
-0.8304 |
0.4599 |
0.2733 |
| C2 |
-0.5913 |
0.6538 |
-0.2860 |
|
0.5478 |
0.6839 |
-0.3017 |
| C3 |
-1.5225 |
-0.4817 |
0.1183 |
|
1.5508 |
-0.3682 |
0.1531 |
| F4 |
1.3904 |
-0.6508 |
-0.1728 |
|
-1.3385 |
-0.7533 |
-0.1663 |
| H5 |
1.4328 |
1.3416 |
0.0236 |
|
-1.5239 |
1.2366 |
-0.0404 |
| H6 |
0.7541 |
0.4327 |
1.3865 |
|
-0.8024 |
0.4252 |
1.3614 |
| H7 |
-0.5055 |
0.7060 |
-1.3707 |
|
0.4740 |
0.6929 |
-1.3886 |
| H8 |
-0.9925 |
1.6111 |
0.0494 |
|
0.8757 |
1.6781 |
0.0046 |
| H9 |
-2.5083 |
-0.3532 |
-0.3221 |
|
2.5313 |
-0.1852 |
-0.2797 |
| H10 |
-1.1260 |
-1.4391 |
-0.2098 |
|
1.2275 |
-1.3619 |
-0.1458 |
| H11 |
-1.6402 |
-0.5189 |
1.2006 |
|
1.6553 |
-0.3600 |
1.2374 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5101 |
2.5240 |
1.3868 |
1.0875 |
1.0890 |
2.1255 |
2.1136 |
3.4675 |
2.7803 |
2.7894 |
| C2 |
1.5101 |
|
1.5231 |
2.3752 |
2.1601 |
2.1578 |
1.0894 |
1.0908 |
2.1657 |
2.1614 |
2.1645 |
| C3 |
2.5240 |
1.5231 |
| 2.9323 |
3.4738 |
2.7618 |
2.1592 |
2.1599 |
1.0873 |
1.0869 |
1.0893 |
| F4 |
1.3868 |
2.3752 |
2.9323 |
| 2.0025 |
2.0026 |
2.6211 |
3.2929 |
3.9129 |
2.6372 |
3.3299 |
| H5 |
1.0875 |
2.1601 |
3.4738 |
2.0025 |
| 1.7732 |
2.4708 |
2.4403 |
4.3039 |
3.7860 |
3.7801 |
| H6 |
1.0890 |
2.1578 |
2.7618 |
2.0026 |
1.7732 |
| 3.0436 |
2.4954 |
3.7656 |
3.0962 |
2.5831 |
| H7 |
2.1255 |
1.0894 |
2.1592 |
2.6211 |
2.4708 |
3.0436 |
| 1.7530 |
2.4966 |
2.5168 |
3.0659 |
| H8 |
2.1136 |
1.0908 |
2.1599 |
3.2929 |
2.4403 |
2.4954 |
1.7530 |
| 2.5088 |
3.0640 |
2.5063 |
| H9 |
3.4675 |
2.1657 |
1.0873 |
3.9129 |
4.3039 |
3.7656 |
2.4966 |
2.5088 |
| 1.7614 |
1.7605 |
| H10 |
2.7803 |
2.1614 |
1.0869 |
2.6372 |
3.7860 |
3.0962 |
2.5168 |
3.0640 |
1.7614 |
| 1.7608 |
| H11 |
2.7894 |
2.1645 |
1.0893 |
3.3299 |
3.7801 |
2.5831 |
3.0659 |
2.5063 |
1.7605 |
1.7608 |
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Maximum atom distance is 4.3039Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.633 |
|
C2 |
C1 |
F4 |
110.083 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.624 |
|
C1 |
C2 |
H8 |
107.615 |
|
C2 |
C1 |
H5 |
111.483 |
|
C2 |
C1 |
H6 |
111.208 |
|
C2 |
C3 |
H9 |
111.020 |
|
C2 |
C3 |
H10 |
110.702 |
|
C2 |
C3 |
H11 |
110.805 |
|
C3 |
C2 |
H7 |
110.379 |
|
C3 |
C2 |
H8 |
110.352 |
|
F4 |
C1 |
H5 |
107.441 |
|
F4 |
C1 |
H6 |
107.356 |
|
H5 |
C1 |
H6 |
109.112 |
|
H7 |
C2 |
H8 |
107.038 |
|
H9 |
C3 |
H10 |
108.217 |
|
H9 |
C3 |
H11 |
107.964 |
|
H10 |
C3 |
H11 |
108.015 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.