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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

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3795 -0.4603 0.0000   2.4229 -0.0556 0.0000
H2 -2.8064 -0.9631 0.8956   2.9470 0.3450 0.8956
H3 -2.8064 -0.9631 -0.8956   2.9470 0.3450 -0.8956
H4 -2.7028 0.5994 0.0000   2.5138 -1.1598 0.0000
C5 -0.8450 -0.5713 0.0000   0.9471 0.3788 0.0000
H6 -0.4255 -1.5975 0.0000   0.7551 1.4707 0.0000
C7 0.0000 0.5022 0.0000   -0.1067 -0.4908 0.0000
H8 -0.4186 1.5307 0.0000   0.0839 -1.5847 0.0000
C9 1.4528 0.3965 0.0000   -1.5039 -0.0788 0.0000
C10 2.6721 0.3227 0.0000   -2.6797 0.2522 0.0000
H11 3.7568 0.2550 0.0000   -3.7252 0.5488 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.1123 1.1123 1.1079 1.5385 2.2608 2.5668 2.7945 3.9269 5.1119 6.1778
H2 1.1123 1.7913 1.8040 2.1916 2.6218 3.2902 3.5669 4.5598 5.6983 6.7351
H3 1.1123 1.7913 1.8040 2.1916 2.6218 3.2902 3.5669 4.5598 5.6983 6.7351
H4 1.1079 1.8040 1.8040 2.1960 3.1643 2.7046 2.4668 4.1606 5.3821 6.4688
C5 1.5385 2.1916 2.1916 2.1960 1.1086 1.3662 2.1448 2.4933 3.6290 4.6754
H6 2.2608 2.6218 2.6218 3.1643 1.1086 2.1424 3.1282 2.7393 3.6445 4.5741
C7 2.5668 3.2902 3.2902 2.7046 1.3662 2.1424 1.1104 1.4567 2.6781 3.7649
H8 2.7945 3.5669 3.5669 2.4668 2.1448 3.1282 1.1104 2.1883 3.3184 4.3659
C9 3.9269 4.5598 4.5598 4.1606 2.4933 2.7393 1.4567 2.1883 1.2215 2.3083
C10 5.1119 5.6983 5.6983 5.3821 3.6290 3.6445 2.6781 3.3184 1.2215 1.0868
H11 6.1778 6.7351 6.7351 6.4688 4.6754 4.5741 3.7649 4.3659 2.3083 1.0868
Maximum atom distance is 6.7351Å 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 124.068 C5 C7 C9 124.043
C7 C9 C10 179.298
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 116.374 H2 C1 H3 107.258
H2 C1 H4 108.682 H2 C1 C5 110.501
H3 C1 H4 108.682 H3 C1 C5 110.501
H4 C1 C5 111.107 C5 C7 H8 119.647
H6 C5 C7 119.558 H8 C7 C9 116.310
C9 C10 H11 179.888

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