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Geometry for C5H8 (1-pentyne) 1A' CS

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 INChIKey=IBXNCJKFFQIKKY-UHFFFAOYSA-N

CCSD(T)=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6553 0.2164 0.0000   2.6518 -0.2558 0.0000
C2 1.4543 0.4153 0.0000   1.5048 0.1521 0.0000
C3 0.0000 0.6384 0.0000   0.1127 0.6284 0.0000
C4 -0.8026 -0.6727 0.0000   -0.9088 -0.5205 0.0000
C5 -2.3109 -0.4188 0.0000   -2.3485 -0.0043 0.0000
H6 3.7108 0.0409 0.0000   3.6597 -0.6149 0.0000
H7 -0.2750 1.2385 0.8813   -0.0521 1.2676 0.8813
H8 -0.2750 1.2385 -0.8813   -0.0521 1.2676 -0.8813
H9 -0.5186 -1.2653 0.8814   -0.7338 -1.1539 0.8814
H10 -0.5186 -1.2653 -0.8814   -0.7338 -1.1539 -0.8814
H11 -2.8705 -1.3633 0.0000   -3.0660 -0.8352 0.0000
H12 -2.6149 0.1522 0.8882   -2.5470 0.6114 0.8882
H13 -2.6149 0.1522 -0.8882   -2.5470 0.6114 -0.8882
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.2173 2.6886 3.5704 5.0066 1.0700 3.2262 3.2262 3.6119 3.6119 5.7471 5.3449 5.3449
C2 1.2173 1.4713 2.5055 3.8565 2.2873 2.1083 2.1083 2.7375 2.7375 4.6763 4.1734 4.1734
C3 2.6886 1.4713 1.5373 2.5413 3.7586 1.1011 1.1011 2.1610 2.1610 3.4995 2.8041 2.8041
C4 3.5704 2.5055 1.5373 1.5295 4.5694 2.1698 2.1698 1.0994 1.0994 2.1801 2.1803 2.1803
C5 5.0066 3.8565 2.5413 1.5295 6.0392 2.7692 2.7692 2.1693 2.1693 1.0978 1.0988 1.0988
H6 1.0700 2.2873 3.7586 4.5694 6.0392 4.2541 4.2541 4.5133 4.5133 6.7294 6.3887 6.3887
H7 3.2262 2.1083 1.1011 2.1698 2.7692 4.2541 1.7627 2.5156 3.0717 3.7792 2.5798 3.1283
H8 3.2262 2.1083 1.1011 2.1698 2.7692 4.2541 1.7627 3.0717 2.5156 3.7792 3.1283 2.5798
H9 3.6119 2.7375 2.1610 1.0994 2.1693 4.5133 2.5156 3.0717 1.7627 2.5135 2.5306 3.0879
H10 3.6119 2.7375 2.1610 1.0994 2.1693 4.5133 3.0717 2.5156 1.7627 2.5135 3.0879 2.5306
H11 5.7471 4.6763 3.4995 2.1801 1.0978 6.7294 3.7792 3.7792 2.5135 2.5135 1.7751 1.7751
H12 5.3449 4.1734 2.8041 2.1803 1.0988 6.3887 2.5798 3.1283 2.5306 3.0879 1.7751 1.7764
H13 5.3449 4.1734 2.8041 2.1803 1.0988 6.3887 3.1283 2.5798 3.0879 2.5306 1.7751 1.7764
Maximum atom distance is 6.7294Å between atoms H6 and H11.
picture of 1-pentyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.314 C2 C3 C4 112.753
C3 C4 C5 111.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.964 C2 C3 H7 109.238
C2 C3 H8 109.238 C3 C4 H9 108.955
C3 C4 H10 108.955 C4 C3 H7 109.536
C4 C3 H8 109.536 C4 C5 H11 111.089
C4 C5 H12 111.046 C4 C5 H13 111.046
C5 C4 H9 110.136 C5 C4 H10 110.136
H7 C3 H8 106.335 H9 C4 H10 106.584
H11 C5 H12 107.822 H11 C5 H13 107.822
H12 C5 H13 107.866

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