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Geometry for CH2FCH2CH2F (1,3-difluoropropane) 1A C2

1910171554
InChI=1S/C3H6F2/c4-2-1-3-5/h1-3H2 INChIKey=OOLOYCGJRJFTPM-UHFFFAOYSA-N

MP2/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9778   0.0000 0.9778 0.0000
C2 0.0000 1.2592 0.1424   1.0834 0.1424 -0.6418
C3 0.0000 -1.2592 0.1424   -1.0834 0.1424 0.6418
F4 1.1671 1.3116 -0.6263   1.7233 -0.6263 0.3357
F5 -1.1671 -1.3116 -0.6263   -1.7233 -0.6263 -0.3357
H6 0.8833 -0.0079 1.6203   0.4433 1.6203 0.7640
H7 -0.8833 0.0079 1.6203   -0.4433 1.6203 -0.7640
H8 -0.8457 1.2791 -0.5435   0.6695 -0.5435 -1.3796
H9 -0.0170 2.1485 0.7719   1.8399 0.7719 -1.1096
H10 0.8457 -1.2791 -0.5435   -0.6695 -0.5435 1.3796
H11 0.0170 -2.1485 0.7719   -1.8399 0.7719 1.1096
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5111 1.5111 2.3781 2.3781 1.0922 1.0922 2.1600 2.1584 2.1600 2.1584
C2 1.5111 2.5184 1.3985 2.9261 2.1377 2.1284 1.0891 1.0897 2.7620 3.4654
C3 1.5111 2.5184 2.9261 1.3985 2.1284 2.1377 2.7620 3.4654 1.0891 1.0897
F4 2.3781 1.3985 2.9261 3.5114 2.6208 3.3091 2.0148 2.0143 2.6119 3.9051
F5 2.3781 2.9261 1.3985 3.5114 3.3091 2.6208 2.6119 3.9051 2.0148 2.0143
H6 1.0922 2.1377 2.1284 2.6208 3.3091 1.7666 3.0541 2.4860 2.5098 2.4601
H7 1.0922 2.1284 2.1377 3.3091 2.6208 1.7666 2.5098 2.4601 3.0541 2.4860
H8 2.1600 1.0891 2.7620 2.0148 2.6119 3.0541 2.5098 1.7812 3.0669 3.7714
H9 2.1584 1.0897 3.4654 2.0143 3.9051 2.4860 2.4601 1.7812 3.7714 4.2971
H10 2.1600 2.7620 1.0891 2.6119 2.0148 2.5098 3.0541 3.0669 3.7714 1.7812
H11 2.1584 3.4654 1.0897 3.9051 2.0143 2.4601 2.4860 3.7714 4.2971 1.7812
Maximum atom distance is 4.2971Å between atoms H9 and H11.
picture of 1,3-difluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 109.578 C1 C3 F5 109.578
C2 C1 C3 112.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.310 C1 C2 H9 111.143
C1 C3 H10 111.310 C1 C3 H11 111.143
C2 C1 H6 109.343 C2 C1 H7 108.611
C3 C1 H6 108.611 C3 C1 H7 109.343
F4 C2 H8 107.532 F4 C2 H9 107.456
F5 C3 H10 107.532 F5 C3 H11 107.456
H6 C1 H7 107.940 H8 C2 H9 109.679
H10 C3 H11 109.679

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.