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Geometry for C5H6 (3-Penten-1-yne, (E)-) 1A' CS

1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4+ INChIKey=XAJOPMVSQIBJCW-SNAWJCMRSA-N

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3215 -0.4470 0.0000   2.3641 0.0106 0.0000
H2 -2.7523 -0.9411 0.8773   2.8787 0.4166 0.8773
H3 -2.7523 -0.9411 -0.8773   2.8787 0.4166 -0.8773
H4 -2.6476 0.5949 0.0000   2.4922 -1.0735 0.0000
C5 -0.8363 -0.5576 0.0000   0.9249 0.3936 0.0000
H6 -0.4133 -1.5592 0.0000   0.6941 1.4561 0.0000
C7 0.0000 0.4899 0.0000   -0.0905 -0.4814 0.0000
H8 -0.4089 1.4989 0.0000   0.1251 -1.5486 0.0000
C9 1.4153 0.3801 0.0000   -1.4611 -0.1122 0.0000
C10 2.6238 0.3173 0.0000   -2.6373 0.1727 0.0000
H11 3.6866 0.2519 0.0000   -3.6697 0.4331 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0951 1.0951 1.0917 1.4893 2.2087 2.5034 2.7285 3.8272 5.0041 6.0487
H2 1.0951 1.7546 1.7719 2.1419 2.5735 3.2237 3.4949 4.4591 5.5907 6.6070
H3 1.0951 1.7546 1.7719 2.1419 2.5735 3.2237 3.4949 4.4591 5.5907 6.6070
H4 1.0917 1.7719 1.7719 2.1469 3.1036 2.6497 2.4143 4.0685 5.2787 6.3435
C5 1.4893 2.1419 2.1419 2.1469 1.0873 1.3404 2.1004 2.4390 3.5690 4.5948
H6 2.2087 2.5735 2.5735 3.1036 1.0873 2.0903 3.0581 2.6654 3.5701 4.4821
C7 2.5034 3.2237 3.2237 2.6497 1.3404 2.0903 1.0887 1.4195 2.6295 3.6943
H8 2.7285 3.4949 3.4949 2.4143 2.1004 3.0581 1.0887 2.1399 3.2548 4.2811
C9 3.8272 4.4591 4.4591 4.0685 2.4390 2.6654 1.4195 2.1399 1.2102 2.2750
C10 5.0041 5.5907 5.5907 5.2787 3.5690 3.5701 2.6295 3.2548 1.2102 1.0648
H11 6.0487 6.6070 6.6070 6.3435 4.5948 4.4821 3.6943 4.2811 2.2750 1.0648
Maximum atom distance is 6.6070Å between atoms H2 and H11.
picture of 3-Penten-1-yne, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C7 124.346 C5 C7 C9 124.167
C7 C9 C10 178.536
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 117.155 H2 C1 H3 106.469
H2 C1 H4 108.243 H2 C1 C5 111.025
H3 C1 H4 108.243 H3 C1 C5 111.025
H4 C1 C5 111.636 C5 C7 H8 119.337
H6 C5 C7 118.499 H8 C7 C9 116.496
C9 C10 H11 179.453

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