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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' CS trans
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
LSDA/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1297 |
-0.7611 |
0.0000 |
|
-0.6079 |
0.4760 |
0.0000 |
| C2 |
0.0000 |
0.7268 |
0.0000 |
|
0.4888 |
-0.5379 |
0.0000 |
| C3 |
-1.4487 |
1.1397 |
0.0000 |
|
1.8386 |
0.1309 |
0.0000 |
| F4 |
1.4539 |
-1.1369 |
0.0000 |
|
-1.8406 |
-0.1364 |
0.0000 |
| H5 |
-0.3526 |
-1.1968 |
0.8944 |
|
-0.5440 |
1.1228 |
0.8944 |
| H6 |
-0.3526 |
-1.1968 |
-0.8944 |
|
-0.5440 |
1.1228 |
-0.8944 |
| H7 |
0.5214 |
1.1273 |
-0.8840 |
|
0.3724 |
-1.1849 |
-0.8840 |
| H8 |
0.5214 |
1.1273 |
0.8840 |
|
0.3724 |
-1.1849 |
0.8840 |
| H9 |
-1.5596 |
2.2317 |
0.0000 |
|
2.6551 |
-0.6027 |
0.0000 |
| H10 |
-1.9743 |
0.7535 |
-0.8866 |
|
1.9679 |
0.7702 |
-0.8866 |
| H11 |
-1.9743 |
0.7535 |
0.8866 |
|
1.9679 |
0.7702 |
0.8866 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4936 |
2.4707 |
1.3765 |
1.1056 |
1.1056 |
2.1216 |
2.1216 |
3.4366 |
2.7399 |
2.7399 |
| C2 |
1.4936 |
|
1.5064 |
2.3637 |
2.1505 |
2.1505 |
1.1017 |
1.1017 |
2.1672 |
2.1644 |
2.1644 |
| C3 |
2.4707 |
1.5064 |
| 3.6889 |
2.7314 |
2.7314 |
2.1594 |
2.1594 |
1.0976 |
1.1007 |
1.1007 |
| F4 |
1.3765 |
2.3637 |
3.6889 |
| 2.0166 |
2.0166 |
2.6034 |
2.6034 |
4.5198 |
4.0140 |
4.0140 |
| H5 |
1.1056 |
2.1505 |
2.7314 |
2.0166 |
| 1.7888 |
3.0542 |
2.4831 |
3.7432 |
3.0993 |
2.5365 |
| H6 |
1.1056 |
2.1505 |
2.7314 |
2.0166 |
1.7888 |
| 2.4831 |
3.0542 |
3.7432 |
2.5365 |
3.0993 |
| H7 |
2.1216 |
1.1017 |
2.1594 |
2.6034 |
3.0542 |
2.4831 |
| 1.7681 |
2.5162 |
2.5236 |
3.0828 |
| H8 |
2.1216 |
1.1017 |
2.1594 |
2.6034 |
2.4831 |
3.0542 |
1.7681 |
| 2.5162 |
3.0828 |
2.5236 |
| H9 |
3.4366 |
2.1672 |
1.0976 |
4.5198 |
3.7432 |
3.7432 |
2.5162 |
2.5162 |
| 1.7729 |
1.7729 |
| H10 |
2.7399 |
2.1644 |
1.1007 |
4.0140 |
3.0993 |
2.5365 |
2.5236 |
3.0828 |
1.7729 |
| 1.7732 |
| H11 |
2.7399 |
2.1644 |
1.1007 |
4.0140 |
2.5365 |
3.0993 |
3.0828 |
2.5236 |
1.7729 |
1.7732 |
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Maximum atom distance is 4.5198Å
between atoms F4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.887 |
|
C2 |
C1 |
F4 |
110.824 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.729 |
|
C1 |
C2 |
H8 |
108.729 |
|
C2 |
C1 |
H5 |
110.778 |
|
C2 |
C1 |
H6 |
110.778 |
|
C2 |
C3 |
H9 |
111.702 |
|
C2 |
C3 |
H10 |
111.291 |
|
C2 |
C3 |
H11 |
111.291 |
|
C3 |
C2 |
H7 |
110.823 |
|
C3 |
C2 |
H8 |
110.823 |
|
F4 |
C1 |
H5 |
108.181 |
|
F4 |
C1 |
H6 |
108.181 |
|
H5 |
C1 |
H6 |
107.990 |
|
H7 |
C2 |
H8 |
106.724 |
|
H9 |
C3 |
H10 |
107.508 |
|
H9 |
C3 |
H11 |
107.508 |
|
H10 |
C3 |
H11 |
107.321 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.