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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

MP2=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6482 0.2126 0.0000   2.6443 -0.2568 0.0000
C2 1.4457 0.4145 0.0000   1.4961 0.1536 0.0000
C3 0.0000 0.6383 0.0000   0.1124 0.6284 0.0000
C4 -0.7991 -0.6696 0.0000   -0.9045 -0.5185 0.0000
C5 -2.3026 -0.4180 0.0000   -2.3402 -0.0062 0.0000
H6 3.6995 0.0365 0.0000   3.6482 -0.6153 0.0000
H7 -0.2770 1.2346 0.8781   -0.0553 1.2640 0.8781
H8 -0.2770 1.2346 -0.8781   -0.0553 1.2640 -0.8781
H9 -0.5150 -1.2587 0.8779   -0.7285 -1.1484 0.8779
H10 -0.5150 -1.2587 -0.8779   -0.7285 -1.1484 -0.8779
H11 -2.8603 -1.3583 0.0000   -3.0547 -0.8336 0.0000
H12 -2.6043 0.1511 0.8843   -2.5371 0.6071 0.8843
H13 -2.6043 0.1511 -0.8843   -2.5371 0.6071 -0.8843
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.2193 2.6822 3.5584 4.9908 1.0660 3.2205 3.2205 3.5974 3.5974 5.7281 5.3268 5.3268
C2 1.2193 1.4629 2.4928 3.8396 2.2854 2.1002 2.1002 2.7230 2.7230 4.6566 4.1538 4.1538
C3 2.6822 1.4629 1.5327 2.5333 3.7482 1.0969 1.0969 2.1528 2.1528 3.4882 2.7932 2.7932
C4 3.5584 2.4928 1.5327 1.5244 4.5537 2.1609 2.1609 1.0948 1.0948 2.1732 2.1712 2.1712
C5 4.9908 3.8396 2.5333 1.5244 6.0193 2.7577 2.7577 2.1617 2.1617 1.0932 1.0940 1.0940
H6 1.0660 2.2854 3.7482 4.5537 6.0193 4.2449 4.2449 4.4956 4.4956 6.7065 6.3666 6.3666
H7 3.2205 2.1002 1.0969 2.1609 2.7577 4.2449 1.7562 2.5046 3.0588 3.7640 2.5672 3.1140
H8 3.2205 2.1002 1.0969 2.1609 2.7577 4.2449 1.7562 3.0588 2.5046 3.7640 3.1140 2.5672
H9 3.5974 2.7230 2.1528 1.0948 2.1617 4.4956 2.5046 3.0588 1.7559 2.5063 2.5205 3.0754
H10 3.5974 2.7230 2.1528 1.0948 2.1617 4.4956 3.0588 2.5046 1.7559 2.5063 3.0754 2.5205
H11 5.7281 4.6566 3.4882 2.1732 1.0932 6.7065 3.7640 3.7640 2.5063 2.5063 1.7679 1.7679
H12 5.3268 4.1538 2.7932 2.1712 1.0940 6.3666 2.5672 3.1140 2.5205 3.0754 1.7679 1.7686
H13 5.3268 4.1538 2.7932 2.1712 1.0940 6.3666 3.1140 2.5672 3.0754 2.5205 1.7679 1.7686
Maximum atom distance is 6.7065Å 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 179.269 C2 C3 C4 112.624
C3 C4 C5 111.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.981 C2 C3 H7 109.431
C2 C3 H8 109.431 C3 C4 H9 108.897
C3 C4 H10 108.897 C4 C3 H7 109.401
C4 C3 H8 109.401 C4 C5 H11 111.176
C4 C5 H12 110.971 C4 C5 H13 110.971
C5 C4 H9 110.169 C5 C4 H10 110.169
H7 C3 H8 106.358 H9 C4 H10 106.628
H11 C5 H12 107.857 H11 C5 H13 107.857
H12 C5 H13 107.862

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