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Geometry for CHCCH2CH3 (1-Butyne) 1A' CS

1910171554
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 INChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N

LSDA/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6412 -1.8666 0.0000   -1.9560 -0.2633 0.0000
C2 0.0000 -0.8324 0.0000   -0.8163 0.1630 0.0000
C3 0.7376 0.4095 0.0000   0.5460 0.6432 0.0000
C4 -0.1649 1.6343 0.0000   1.5704 -0.4817 0.0000
H5 -1.2054 -2.7827 0.0000   -2.9648 -0.6372 0.0000
H6 1.4065 0.4342 0.8820   0.7012 1.2943 0.8820
H7 1.4065 0.4342 -0.8820   0.7012 1.2943 -0.8820
H8 0.4333 2.5602 0.0000   2.5955 -0.0764 0.0000
H9 -0.8151 1.6423 -0.8897   1.4509 -1.1209 -0.8897
H10 -0.8151 1.6423 0.8897   1.4509 -1.1209 0.8897
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2168 2.6611 3.5331 1.0759 3.2038 3.2038 4.5553 3.6241 3.6241
C2 1.2168 1.4445 2.4722 2.2927 2.0882 2.0882 3.4202 2.7532 2.7532
C3 2.6611 1.4445 1.5214 3.7371 1.1072 1.1072 2.1721 2.1731 2.1731
C4 3.5331 2.4722 1.5214 4.5379 2.1651 2.1651 1.1023 1.1020 1.1020
H5 1.0759 2.2927 3.7371 4.5379 4.2365 4.2365 5.5886 4.5304 4.5304
H6 3.2038 2.0882 1.1072 2.1651 4.2365 1.7640 2.4990 3.0878 2.5289
H7 3.2038 2.0882 1.1072 2.1651 4.2365 1.7640 2.4990 2.5289 3.0878
H8 4.5553 3.4202 2.1721 1.1023 5.5886 2.4990 2.4990 1.7868 1.7868
H9 3.6241 2.7532 2.1731 1.1020 4.5304 3.0878 2.5289 1.7868 1.7794
H10 3.6241 2.7532 2.1731 1.1020 4.5304 2.5289 3.0878 1.7868 1.7794
Maximum atom distance is 5.5886Å between atoms H5 and H8.
picture of 1-Butyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 178.910 C2 C3 C4 112.905
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.828 C2 C3 H6 109.127
C2 C3 H7 109.127 C3 C4 H8 110.749
C3 C4 H9 110.847 C3 C4 H10 110.847
C4 C3 H6 109.905 C4 C3 H7 109.905
H6 C3 H7 105.609 H8 C4 H9 108.305
H8 C4 H10 108.305 H9 C4 H10 107.676

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