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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

MP2/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7453 -1.9091 0.0000   -2.0296 -0.2842 0.0000
C2 0.0000 -0.8702 0.0000   -0.8467 0.2010 0.0000
C3 0.7995 0.4160 0.0000   0.5894 0.6818 0.0000
C4 -0.1332 1.6863 0.0000   1.6099 -0.5191 0.0000
H5 -1.3519 -2.7974 0.0000   -3.0340 -0.6692 0.0000
H6 1.4569 0.4332 0.8958   0.7580 1.3174 0.8958
H7 1.4569 0.4332 -0.8958   0.7580 1.3174 -0.8958
H8 0.4805 2.6127 0.0000   2.6530 -0.1359 0.0000
H9 -0.7842 1.6903 -0.8989   1.4635 -1.1535 -0.8989
H10 -0.7842 1.6903 0.8989   1.4635 -1.1535 0.8989
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2785 2.7914 3.6471 1.0757 3.3374 3.3374 4.6849 3.7102 3.7102
C2 1.2785 1.5144 2.5600 2.3541 2.1503 2.1503 3.5159 2.8248 2.8248
C3 2.7914 1.5144 1.5759 3.8671 1.1113 1.1113 2.2197 2.2227 2.2227
C4 3.6471 2.5600 1.5759 4.6463 2.2138 2.2138 1.1113 1.1099 1.1099
H5 1.0757 2.3541 3.8671 4.6463 4.3736 4.3736 5.7119 4.6119 4.6119
H6 3.3374 2.1503 1.1113 2.2138 4.3736 1.7916 2.5506 3.1343 2.5696
H7 3.3374 2.1503 1.1113 2.2138 4.3736 1.7916 2.5506 2.5696 3.1343
H8 4.6849 3.5159 2.2197 1.1113 5.7119 2.5506 2.5506 1.8051 1.8051
H9 3.7102 2.8248 2.2227 1.1099 4.6119 3.1343 2.5696 1.8051 1.7978
H10 3.7102 2.8248 2.2227 1.1099 4.6119 2.5696 3.1343 1.8051 1.7978
Maximum atom distance is 5.7119Å 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 176.209 C2 C3 C4 111.848
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 178.676 C2 C3 H6 108.993
C2 C3 H7 108.993 C3 C4 H8 110.187
C3 C4 H9 110.494 C3 C4 H10 110.494
C4 C3 H6 109.733 C4 C3 H7 109.733
H6 C3 H7 107.433 H8 C4 H9 108.717
H8 C4 H10 108.717 H9 C4 H10 108.172

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