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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
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8000 |
0.5129 |
0.2922 |
|
-0.8372 |
0.4666 |
0.2639 |
| C2 |
-0.5950 |
0.6574 |
-0.2780 |
|
0.5526 |
0.6865 |
-0.2946 |
| C3 |
-1.5263 |
-0.4828 |
0.1174 |
|
1.5539 |
-0.3723 |
0.1528 |
| F4 |
1.3905 |
-0.6609 |
-0.1694 |
|
-1.3395 |
-0.7605 |
-0.1618 |
| H5 |
1.4463 |
1.3554 |
-0.0081 |
|
-1.5352 |
1.2516 |
-0.0742 |
| H6 |
0.7786 |
0.4632 |
1.3958 |
|
-0.8283 |
0.4576 |
1.3688 |
| H7 |
-0.5174 |
0.7209 |
-1.3772 |
|
0.4865 |
0.7057 |
-1.3962 |
| H8 |
-0.9999 |
1.6272 |
0.0623 |
|
0.8854 |
1.6933 |
0.0151 |
| H9 |
-2.5167 |
-0.3727 |
-0.3497 |
|
2.5410 |
-0.2108 |
-0.3063 |
| H10 |
-1.1057 |
-1.4496 |
-0.1973 |
|
1.2048 |
-1.3762 |
-0.1316 |
| H11 |
-1.6722 |
-0.5214 |
1.2098 |
|
1.6864 |
-0.3621 |
1.2475 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5139 |
2.5364 |
1.3927 |
1.1035 |
1.1050 |
2.1367 |
2.1293 |
3.4923 |
2.7789 |
2.8325 |
| C2 |
1.5139 |
|
1.5244 |
2.3857 |
2.1741 |
2.1739 |
1.1038 |
1.1047 |
2.1815 |
2.1695 |
2.1825 |
| C3 |
2.5364 |
1.5244 |
| 2.9363 |
3.4973 |
2.8003 |
2.1681 |
2.1754 |
1.1006 |
1.1002 |
1.1028 |
| F4 |
1.3927 |
2.3857 |
2.9363 |
| 2.0235 |
2.0219 |
2.6472 |
3.3171 |
3.9219 |
2.6180 |
3.3618 |
| H5 |
1.1035 |
2.1741 |
3.4973 |
2.0235 |
| 1.7924 |
2.4765 |
2.4622 |
4.3368 |
3.7969 |
3.8380 |
| H6 |
1.1050 |
2.1739 |
2.8003 |
2.0219 |
1.7924 |
| 3.0717 |
2.5092 |
3.8216 |
3.1221 |
2.6477 |
| H7 |
2.1367 |
1.1038 |
2.1681 |
2.6472 |
2.4765 |
3.0717 |
| 1.7682 |
2.4998 |
2.5395 |
3.0934 |
| H8 |
2.1293 |
1.1047 |
2.1754 |
3.3171 |
2.4622 |
2.5092 |
1.7682 |
| 2.5436 |
3.0896 |
2.5269 |
| H9 |
3.4923 |
2.1815 |
1.1006 |
3.9219 |
4.3368 |
3.8216 |
2.4998 |
2.5436 |
| 1.7815 |
1.7797 |
| H10 |
2.7789 |
2.1695 |
1.1002 |
2.6180 |
3.7969 |
3.1221 |
2.5395 |
3.0896 |
1.7815 |
| 1.7783 |
| H11 |
2.8325 |
2.1825 |
1.1028 |
3.3618 |
3.8380 |
2.6477 |
3.0934 |
2.5269 |
1.7797 |
1.7783 |
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Maximum atom distance is 4.3368Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.194 |
|
C2 |
C1 |
F4 |
110.262 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.408 |
|
C1 |
C2 |
H8 |
107.790 |
|
C2 |
C1 |
H5 |
111.364 |
|
C2 |
C1 |
H6 |
111.262 |
|
C2 |
C3 |
H9 |
111.395 |
|
C2 |
C3 |
H10 |
110.456 |
|
C2 |
C3 |
H11 |
111.340 |
|
C3 |
C2 |
H7 |
110.139 |
|
C3 |
C2 |
H8 |
110.662 |
|
F4 |
C1 |
H5 |
107.758 |
|
F4 |
C1 |
H6 |
107.542 |
|
H5 |
C1 |
H6 |
108.505 |
|
H7 |
C2 |
H8 |
106.381 |
|
H9 |
C3 |
H10 |
108.092 |
|
H9 |
C3 |
H11 |
107.754 |
|
H10 |
C3 |
H11 |
107.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.