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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8019 |
0.5199 |
0.2920 |
|
0.7597 |
0.5824 |
0.2867 |
| C2 |
-0.5950 |
0.6662 |
-0.2789 |
|
-0.6371 |
0.6153 |
-0.3018 |
| C3 |
-1.5140 |
-0.4878 |
0.1193 |
|
-1.4771 |
-0.5906 |
0.1165 |
| F4 |
1.3745 |
-0.6678 |
-0.1698 |
|
1.4201 |
-0.5729 |
-0.1388 |
| H5 |
1.4512 |
1.3461 |
-0.0143 |
|
1.3528 |
1.4446 |
-0.0341 |
| H6 |
0.7803 |
0.4750 |
1.3864 |
|
0.7285 |
0.5632 |
1.3816 |
| H7 |
-0.5187 |
0.7271 |
-1.3697 |
|
-0.5524 |
0.6545 |
-1.3930 |
| H8 |
-1.0058 |
1.6230 |
0.0649 |
|
-1.1183 |
1.5489 |
0.0133 |
| H9 |
-2.5047 |
-0.3775 |
-0.3286 |
|
-2.4678 |
-0.5617 |
-0.3441 |
| H10 |
-1.0920 |
-1.4391 |
-0.2113 |
|
-0.9853 |
-1.5175 |
-0.1854 |
| H11 |
-1.6388 |
-0.5339 |
1.2060 |
|
-1.6113 |
-0.6184 |
1.2026 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5161 |
2.5315 |
1.3971 |
1.0946 |
1.0956 |
2.1327 |
2.1298 |
3.4819 |
2.7708 |
2.8112 |
| C2 |
1.5161 |
|
1.5280 |
2.3812 |
2.1723 |
2.1683 |
1.0952 |
1.0966 |
2.1769 |
2.1641 |
2.1759 |
| C3 |
2.5315 |
1.5280 |
| 2.9085 |
3.4890 |
2.7922 |
2.1643 |
2.1718 |
1.0929 |
1.0919 |
1.0947 |
| F4 |
1.3971 |
2.3812 |
2.9085 |
| 2.0214 |
2.0201 |
2.6401 |
3.3119 |
3.8933 |
2.5846 |
3.3153 |
| H5 |
1.0946 |
2.1723 |
3.4890 |
2.0214 |
| 1.7807 |
2.4700 |
2.4737 |
4.3265 |
3.7767 |
3.8173 |
| H6 |
1.0956 |
2.1683 |
2.7922 |
2.0201 |
1.7807 |
| 3.0574 |
2.5009 |
3.8026 |
3.1180 |
2.6273 |
| H7 |
2.1327 |
1.0952 |
2.1643 |
2.6401 |
2.4700 |
3.0574 |
| 1.7601 |
2.4996 |
2.5225 |
3.0788 |
| H8 |
2.1298 |
1.0966 |
2.1718 |
3.3119 |
2.4737 |
2.5009 |
1.7601 |
| 2.5306 |
3.0757 |
2.5209 |
| H9 |
3.4819 |
2.1769 |
1.0929 |
3.8933 |
4.3265 |
3.8026 |
2.4996 |
2.5306 |
| 1.7710 |
1.7690 |
| H10 |
2.7708 |
2.1641 |
1.0919 |
2.5846 |
3.7767 |
3.1180 |
2.5225 |
3.0757 |
1.7710 |
| 1.7683 |
| H11 |
2.8112 |
2.1759 |
1.0947 |
3.3153 |
3.8173 |
2.6273 |
3.0788 |
2.5209 |
1.7690 |
1.7683 |
|
Maximum atom distance is 4.3265Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.527 |
|
C2 |
C1 |
F4 |
109.587 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.441 |
|
C1 |
C2 |
H8 |
108.137 |
|
C2 |
C1 |
H5 |
111.612 |
|
C2 |
C1 |
H6 |
111.225 |
|
C2 |
C3 |
H9 |
111.231 |
|
C2 |
C3 |
H10 |
110.279 |
|
C2 |
C3 |
H11 |
111.040 |
|
C3 |
C2 |
H7 |
110.090 |
|
C3 |
C2 |
H8 |
110.607 |
|
F4 |
C1 |
H5 |
107.822 |
|
F4 |
C1 |
H6 |
107.663 |
|
H5 |
C1 |
H6 |
108.793 |
|
H7 |
C2 |
H8 |
106.843 |
|
H9 |
C3 |
H10 |
108.312 |
|
H9 |
C3 |
H11 |
107.921 |
|
H10 |
C3 |
H11 |
107.940 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.