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Geometry for C5H8 (1,4-Pentadiene) 1A C2

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N

MP2=FULL/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6758   0.6329 0.2369 0.0000
C2 0.0000 1.2397 -0.1724   -0.1614 -0.0604 1.2397
C3 0.0000 -1.2397 -0.1724   -0.1614 -0.0604 -1.2397
C4 0.9860 2.1472 -0.1858   -0.5197 0.8583 2.1472
C5 -0.9860 -2.1472 -0.1858   0.1717 -0.9886 -2.1472
H6 -0.8810 -0.0112 1.3226   1.5476 -0.3614 -0.0112
H7 0.8810 0.0112 1.3226   0.9298 1.2888 0.0112
H8 -0.8585 1.3752 -0.8225   -0.4694 -1.0924 1.3752
H9 0.8585 -1.3752 -0.8225   -1.0713 0.5156 -1.3752
H10 0.9437 3.0167 -0.8255   -1.1040 0.5944 3.0167
H11 -0.9437 -3.0167 -0.8255   -0.4423 -1.1732 -3.0167
H12 1.8570 2.0386 0.4470   -0.2324 1.8959 2.0386
H13 -1.8570 -2.0386 0.4470   1.0697 -1.5825 -2.0386
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5021 1.5021 2.5150 2.5150 1.0930 1.0930 2.2075 2.2075 3.4993 3.4993 2.7671 2.7671
C2 1.5021 2.4794 1.3401 3.5275 2.1391 2.1262 1.0854 2.8280 2.1154 4.4084 2.1143 3.8183
C3 1.5021 2.4794 3.5275 1.3401 2.1262 2.1391 2.8280 1.0854 4.4084 2.1154 3.8183 2.1143
C4 2.5150 1.3401 3.5275 4.7255 3.2279 2.6170 2.0985 3.5817 1.0803 5.5497 1.0821 5.0994
C5 2.5150 3.5275 1.3401 4.7255 2.6170 3.2279 3.5817 2.0985 5.5497 1.0803 5.0994 1.0821
H6 1.0930 2.1391 2.1262 3.2279 2.6170 1.7621 2.5543 3.0803 4.1367 3.6948 3.5306 2.4145
H7 1.0930 2.1262 2.1391 2.6170 3.2279 1.7621 3.0803 2.5543 3.6948 4.1367 2.4145 3.5306
H8 2.2075 1.0854 2.8280 2.0985 3.5817 2.5543 3.0803 3.2423 2.4377 4.3927 3.0701 3.7766
H9 2.2075 2.8280 1.0854 3.5817 2.0985 3.0803 2.5543 3.2423 4.3927 2.4377 3.7766 3.0701
H10 3.4993 2.1154 4.4084 1.0803 5.5497 4.1367 3.6948 2.4377 4.3927 6.3218 1.8467 5.9177
H11 3.4993 4.4084 2.1154 5.5497 1.0803 3.6948 4.1367 4.3927 2.4377 6.3218 5.9177 1.8467
H12 2.7671 2.1143 3.8183 1.0821 5.0994 3.5306 2.4145 3.0701 3.7766 1.8467 5.9177 5.5152
H13 2.7671 3.8183 2.1143 5.0994 1.0821 2.4145 3.5306 3.7766 3.0701 5.9177 1.8467 5.5152
Maximum atom distance is 6.3218Å between atoms H10 and H11.
picture of 1,4-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 124.369 C1 C3 C5 124.369
C2 C1 C3 111.240
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.186 C1 C3 H9 116.186
C2 C1 H6 110.035 C2 C1 H7 109.010
C2 C4 H10 121.477 C2 C4 H12 121.227
C3 C1 H6 109.010 C3 C1 H7 110.035
C3 C5 H11 121.477 C3 C5 H13 121.227
C4 C2 H8 119.433 C5 C3 H9 119.433
H6 C1 H7 107.433 H10 C4 H12 117.296
H11 C5 H13 117.296

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