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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

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.4224 0.0002   -0.0001 0.4224 0.0002
C2 1.2490 0.4144 0.3911   1.2502 0.4144 0.3873
C3 -1.2489 0.4139 -0.3916   -1.2501 0.4139 -0.3878
C4 2.3307 -0.4638 -0.1871   2.3302 -0.4638 -0.1942
C5 -2.3309 -0.4634 0.1874   -2.3303 -0.4634 0.1945
H6 1.5473 1.0921 1.1941   1.5509 1.0921 1.1894
H7 -1.5464 1.0903 -1.1959   -1.5500 1.0903 -1.1912
H8 3.1472 0.1437 -0.5971   3.1454 0.1437 -0.6067
H9 2.7665 -1.1061 0.5882   2.7683 -1.1061 0.5799
H10 1.9390 -1.1003 -0.9842   1.9360 -1.1003 -0.9901
H11 -3.1476 0.1446 0.5961   -3.1458 0.1446 0.6056
H12 -2.7662 -1.1071 -0.5871   -2.7680 -1.1071 -0.5786
H13 -1.9395 -1.0986 0.9857   -1.9365 -1.0985 0.9917
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3088 1.3089 2.5006 2.5005 2.0660 2.0659 3.2155 3.2150 2.6547 3.2155 3.2149 2.6544
C2 1.3088 2.6177 1.5085 3.6916 1.0922 3.2848 2.1571 2.1572 2.1592 4.4097 4.4039 3.5790
C3 1.3089 2.6177 3.6913 1.5085 3.2853 1.0922 4.4091 4.4038 3.5786 2.1572 2.1573 2.1591
C4 2.5006 1.5085 3.6913 4.6766 2.2231 4.2971 1.0971 1.0972 1.0926 5.5674 5.1529 4.4737
C5 2.5005 3.6916 1.5085 4.6766 4.2980 2.2233 5.5672 5.1534 4.4733 1.0971 1.0972 1.0926
H6 2.0660 1.0922 3.2853 2.2231 4.2980 3.9094 2.5821 2.5856 3.1153 4.8268 5.1590 4.1231
H7 2.0659 3.2848 1.0922 4.2971 2.2233 3.9094 4.8254 5.1583 4.1221 2.5825 2.5860 3.1153
H8 3.2155 2.1571 4.4091 1.0971 5.5672 2.5821 4.8254 1.7641 1.7768 6.4069 6.0442 5.4702
H9 3.2150 2.1572 4.4038 1.0972 5.1534 2.5856 5.1583 1.7641 1.7769 6.0449 5.6562 4.7228
H10 2.6547 2.1592 3.5786 1.0926 4.4733 3.1153 4.1221 1.7768 1.7769 5.4700 4.7220 4.3501
H11 3.2155 4.4097 2.1572 5.5674 1.0971 4.8268 2.5825 6.4069 6.0449 5.4700 1.7641 1.7768
H12 3.2149 4.4039 2.1573 5.1529 1.0972 5.1590 2.5860 6.0442 5.6562 4.7220 1.7641 1.7769
H13 2.6544 3.5790 2.1591 4.4737 1.0926 4.1231 3.1153 5.4702 4.7228 4.3501 1.7768 1.7769
Maximum atom distance is 6.4069Å 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 124.985 C1 C3 C5 124.974
C2 C1 C3 179.277
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.453 C1 C3 H7 118.446
C2 C4 H8 110.765 C2 C4 H9 110.776
C2 C4 H10 111.205 C3 C5 H11 110.772
C3 C5 H12 110.781 C3 C5 H13 111.198
C4 C2 H6 116.561 C5 C3 H7 116.579
H8 C4 H9 107.019 H8 C4 H10 108.465
H9 C4 H10 108.472 H11 C5 H12 107.018
H11 C5 H13 108.463 H12 C5 H13 108.471

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