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

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3 INChIKey=LVMTVPFRTKXRPH-UHFFFAOYSA-N

BLYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4102 0.5187 -0.0000   1.4148 -0.5061 0.0000
C2 1.5350 -1.0434 -0.0001   1.5256 1.0571 -0.0001
C3 -0.0586 1.0394 0.0001   -0.0493 -1.0399 0.0001
C4 -1.1459 0.2783 -0.0004   -1.1433 -0.2885 -0.0004
C5 -2.2343 -0.4774 0.0003   -2.2385 0.4575 0.0002
H6 1.9313 0.9362 -0.8936   1.9396 -0.9190 -0.8935
H7 1.9314 0.9361 0.8935   1.9396 -0.9188 0.8936
H8 1.0492 -1.4734 0.8983   1.0360 1.4827 0.8983
H9 2.6030 -1.3410 -0.0002   2.5910 1.3642 -0.0002
H10 1.0491 -1.4733 -0.8986   1.0360 1.4826 -0.8986
H11 -0.1642 2.1462 0.0004   -0.1450 -2.1475 0.0005
H12 -2.7185 -0.8120 0.9389   -2.7257 0.7878 0.9388
H13 -2.7195 -0.8125 -0.9376   -2.7266 0.7882 -0.9377
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5671 1.5584 2.5674 3.7782 1.1155 1.1155 2.2149 2.2094 2.2149 2.2643 4.4384 4.4391
C2 1.5671 2.6225 2.9889 3.8115 2.2078 2.2078 1.1082 1.1088 1.1082 3.6139 4.3620 4.3626
C3 1.5584 2.6225 1.3272 2.6522 2.1839 2.1838 2.8893 3.5708 2.8894 1.1118 3.3741 3.3748
C4 2.5674 2.9889 1.3272 1.3251 3.2711 3.2713 2.9486 4.0837 2.9484 2.1101 2.1317 2.1318
C5 3.7782 3.8115 2.6522 1.3251 4.4889 4.4888 3.5468 4.9138 3.5469 3.3420 1.1079 1.1079
H6 1.1155 2.2078 2.1839 3.2711 4.4889 1.7872 3.1297 2.5367 2.5659 2.5796 5.2949 4.9689
H7 1.1155 2.2078 2.1838 3.2713 4.4888 1.7872 2.5659 2.5367 3.1298 2.5794 4.9679 5.2954
H8 2.2149 1.1082 2.8893 2.9486 3.5468 3.1297 2.5659 1.7998 1.7969 3.9217 3.8255 4.2438
H9 2.2094 1.1088 3.5708 4.0837 4.9138 2.5367 2.5367 1.7998 1.7998 4.4517 5.4296 5.4302
H10 2.2149 1.1082 2.8894 2.9484 3.5469 2.5659 3.1298 1.7969 1.7998 3.9218 4.2437 3.8263
H11 2.2643 3.6139 1.1118 2.1101 3.3420 2.5796 2.5794 3.9217 4.4517 3.9218 4.0195 4.0204
H12 4.4384 4.3620 3.3741 2.1317 1.1079 5.2949 4.9679 3.8255 5.4296 4.2437 4.0195 1.8765
H13 4.4391 4.3626 3.3748 2.1318 1.1079 4.9689 5.2954 4.2438 5.4302 3.8263 4.0204 1.8765
Maximum atom distance is 5.4302Å between atoms H9 and H13.
picture of 1,2-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C4 125.489 C2 C1 C3 114.084
C3 C4 C5 179.777
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.601 C1 C2 H9 110.135
C1 C2 H10 110.600 C1 C3 H11 114.965
C2 C1 H6 109.623 C2 C1 H7 109.623
C3 C1 H6 108.382 C3 C1 H7 108.379
C4 C3 H11 119.546 C4 C5 H12 122.121
C4 C5 H13 122.129 H6 C1 H7 106.464
H8 C2 H9 108.551 H8 C2 H10 108.337
H9 C2 H10 108.551 H12 C5 H13 115.751

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