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Geometry for C5H8 (2,3-Pentadiene) 1A C1

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3 INChIKey=PODAMDNJNMAKAZ-UHFFFAOYSA-N

MP2=FULL/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4215   0.4024 -0.1255 0.0000
C2 0.0000 1.3143 0.4175   0.3986 -0.1243 1.3143
C3 0.0000 -1.3143 0.4175   0.3986 -0.1243 -1.3143
C4 -0.8828 2.1576 -0.4654   -0.1815 0.9813 2.1576
C5 0.8828 -2.1576 -0.4654   -0.7071 -0.7042 -2.1576
H6 0.6768 1.8377 1.0934   0.8423 -0.9716 1.8377
H7 -0.6768 -1.8377 1.0934   1.2453 0.3206 -1.8377
H8 -1.5260 2.8060 0.1364   0.5845 1.4162 2.8060
H9 -0.2816 2.8032 -1.1121   -0.9778 0.5999 2.8032
H10 -1.5157 1.5307 -1.0946   -0.5938 1.7729 1.5307
H11 1.5260 -2.8060 0.1364   -0.3241 -1.4975 -2.8060
H12 0.2816 -2.8032 -1.1121   -1.1455 0.0622 -2.8032
H13 1.5157 -1.5307 -1.0946   -1.4962 -1.1211 -1.5307
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3143 1.3143 2.4943 2.4943 2.0704 2.0704 3.2068 3.2076 2.6342 3.2068 3.2076 2.6342
C2 1.3143 2.6286 1.5067 3.6896 1.0903 3.2939 2.1524 2.1531 2.1519 4.4028 4.4015 3.5607
C3 1.3143 2.6286 3.6896 1.5067 3.2939 1.0903 4.4028 4.4015 3.5607 2.1524 2.1531 2.1519
C4 2.4943 1.5067 3.6896 4.6625 2.2281 4.2936 1.0938 1.0938 1.0906 5.5500 5.1365 4.4444
C5 2.4943 3.6896 1.5067 4.6625 4.2936 2.2281 5.5500 5.1365 4.4444 1.0938 1.0938 1.0906
H6 2.0704 1.0903 3.2939 2.2281 4.2936 3.9167 2.5896 2.5913 3.1126 4.8167 5.1534 4.1033
H7 2.0704 3.2939 1.0903 4.2936 2.2281 3.9167 4.8167 5.1534 4.1033 2.5896 2.5913 3.1126
H8 3.2068 2.1524 4.4028 1.0938 5.5500 2.5896 4.8167 1.7628 1.7725 6.3883 6.0241 5.4383
H9 3.2076 2.1531 4.4015 1.0938 5.1365 2.5913 5.1534 1.7628 1.7727 6.0241 5.6346 4.6919
H10 2.6342 2.1519 3.5607 1.0906 4.4444 3.1126 4.1033 1.7725 1.7727 5.4383 4.6919 4.3084
H11 3.2068 4.4028 2.1524 5.5500 1.0938 4.8167 2.5896 6.3883 6.0241 5.4383 1.7628 1.7725
H12 3.2076 4.4015 2.1531 5.1365 1.0938 5.1534 2.5913 6.0241 5.6346 4.6919 1.7628 1.7727
H13 2.6342 3.5607 2.1519 4.4444 1.0906 4.1033 3.1126 5.4383 4.6919 4.3084 1.7725 1.7727
Maximum atom distance is 6.3883Å between atoms H8 and H11.
picture of 2,3-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 124.158 C1 C3 C5 124.158
C2 C1 C3 179.655
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.565 C1 C3 H7 118.565
C2 C4 H8 110.727 C2 C4 H9 110.778
C2 C4 H10 110.877 C3 C5 H11 110.727
C3 C5 H12 110.778 C3 C5 H13 110.877
C4 C2 H6 117.276 C5 C3 H7 117.276
H8 C4 H9 107.378 H8 C4 H10 108.476
H9 C4 H10 108.492 H11 C5 H12 107.378
H11 C5 H13 108.476 H12 C5 H13 108.492

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