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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
BLYP/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7934 |
0.5283 |
0.3088 |
|
0.7534 |
0.5877 |
0.3016 |
| C2 |
-0.6038 |
0.6455 |
-0.2964 |
|
-0.6413 |
0.5960 |
-0.3202 |
| C3 |
-1.5649 |
-0.4867 |
0.1212 |
|
-1.5309 |
-0.5853 |
0.1195 |
| F4 |
1.4446 |
-0.6583 |
-0.1713 |
|
1.4866 |
-0.5661 |
-0.1387 |
| H5 |
1.4419 |
1.3764 |
0.0195 |
|
1.3482 |
1.4684 |
-0.0049 |
| H6 |
0.7647 |
0.4395 |
1.4122 |
|
0.7178 |
0.5273 |
1.4067 |
| H7 |
-0.5086 |
0.6844 |
-1.3988 |
|
-0.5361 |
0.6110 |
-1.4223 |
| H8 |
-1.0103 |
1.6279 |
0.0213 |
|
-1.1150 |
1.5578 |
-0.0341 |
| H9 |
-2.5598 |
-0.3454 |
-0.3386 |
|
-2.5276 |
-0.5224 |
-0.3538 |
| H10 |
-1.1785 |
-1.4715 |
-0.1956 |
|
-1.0771 |
-1.5508 |
-0.1659 |
| H11 |
-1.6993 |
-0.5095 |
1.2198 |
|
-1.6762 |
-0.5869 |
1.2169 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5270 |
2.5743 |
1.4362 |
1.1061 |
1.1074 |
2.1529 |
2.1319 |
3.5251 |
2.8534 |
2.8496 |
| C2 |
1.5270 |
|
1.5428 |
2.4313 |
2.1951 |
2.1987 |
1.1072 |
1.1096 |
2.1932 |
2.1960 |
2.1984 |
| C3 |
2.5743 |
1.5428 |
| 3.0285 |
3.5387 |
2.8198 |
2.1904 |
2.1885 |
1.1051 |
1.1043 |
1.1069 |
| F4 |
1.4362 |
2.4313 |
3.0285 |
| 2.0436 |
2.0433 |
2.6692 |
3.3601 |
4.0201 |
2.7464 |
3.4411 |
| H5 |
1.1061 |
2.1951 |
3.5387 |
2.0436 |
| 1.8099 |
2.5089 |
2.4650 |
4.3711 |
3.8760 |
3.8554 |
| H6 |
1.1074 |
2.1987 |
2.8198 |
2.0433 |
1.8099 |
| 3.0956 |
2.5490 |
3.8385 |
3.1644 |
2.6475 |
| H7 |
2.1529 |
1.1072 |
2.1904 |
2.6692 |
2.5089 |
3.0956 |
| 1.7772 |
2.5283 |
2.5582 |
3.1145 |
| H8 |
2.1319 |
1.1096 |
2.1885 |
3.3601 |
2.4650 |
2.5490 |
1.7772 |
| 2.5347 |
3.1116 |
2.5455 |
| H9 |
3.5251 |
2.1932 |
1.1051 |
4.0201 |
4.3711 |
3.8385 |
2.5283 |
2.5347 |
| 1.7879 |
1.7877 |
| H10 |
2.8534 |
2.1960 |
1.1043 |
2.7464 |
3.8760 |
3.1644 |
2.5582 |
3.1116 |
1.7879 |
| 1.7888 |
| H11 |
2.8496 |
2.1984 |
1.1069 |
3.4411 |
3.8554 |
2.6475 |
3.1145 |
2.5455 |
1.7877 |
1.7888 |
|
Maximum atom distance is 4.3711Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.978 |
|
C2 |
C1 |
F4 |
110.232 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.578 |
|
C1 |
C2 |
H8 |
106.839 |
|
C2 |
C1 |
H5 |
111.959 |
|
C2 |
C1 |
H6 |
112.169 |
|
C2 |
C3 |
H9 |
110.758 |
|
C2 |
C3 |
H10 |
111.030 |
|
C2 |
C3 |
H11 |
111.063 |
|
C3 |
C2 |
H7 |
110.418 |
|
C3 |
C2 |
H8 |
110.123 |
|
F4 |
C1 |
H5 |
106.273 |
|
F4 |
C1 |
H6 |
106.174 |
|
H5 |
C1 |
H6 |
109.709 |
|
H7 |
C2 |
H8 |
106.585 |
|
H9 |
C3 |
H10 |
108.036 |
|
H9 |
C3 |
H11 |
107.830 |
|
H10 |
C3 |
H11 |
107.992 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.