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Geometry for C5H8 (1,3-Pentadiene, (Z)-) 1A' CS

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.4126 0.1493 0.0000   -2.4122 0.1559 -0.0098
C2 1.1091 -0.2093 0.0000   -1.1096 -0.2062 -0.0031
C3 0.0000 0.7494 0.0000   0.0021 0.7494 -0.0039
C4 -1.3252 0.4593 0.0000   1.3264 0.4556 0.0026
C5 -1.9642 -0.9187 0.0000   1.9617 -0.9241 0.0122
H6 2.7161 1.2002 0.0000   -2.7127 1.2077 -0.0165
H7 3.2150 -0.5909 0.0000   -3.2166 -0.5820 -0.0089
H8 0.8525 -1.2729 0.0000   -0.8561 -1.2706 0.0035
H9 0.2967 1.8048 0.0000   -0.2917 1.8056 -0.0106
H10 -2.0339 1.2950 0.0000   2.0375 1.2893 0.0008
H11 -1.2191 -1.7275 0.0000   1.2143 -1.7308 0.0136
H12 -2.6104 -1.0446 0.8888   2.6108 -1.0564 -0.8735
H13 -2.6104 -1.0446 -0.8888   2.6041 -1.0471 0.9040
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3520 2.4861 3.7506 4.5053 1.0939 1.0916 2.1111 2.6866 4.5918 4.0880 5.2389 5.2389
C2 1.3520 1.4660 2.5244 3.1541 2.1376 2.1402 1.0942 2.1717 3.4844 2.7794 3.9143 3.9143
C3 2.4861 1.4660 1.3566 2.5770 2.7532 3.4832 2.1947 1.0963 2.1058 2.7606 3.2898 3.2898
C4 3.7506 2.5244 1.3566 1.5190 4.1086 4.6600 2.7826 2.1073 1.0958 2.1893 2.1687 2.1687
C5 4.5053 3.1541 2.5770 1.5190 5.1376 5.1896 2.8390 3.5397 2.2148 1.0997 1.1060 1.1060
H6 1.0939 2.1376 2.7532 4.1086 5.1376 1.8593 3.0967 2.4938 4.7510 4.9048 5.8481 5.8481
H7 1.0916 2.1402 3.4832 4.6600 5.1896 1.8593 2.4589 3.7756 5.5774 4.5774 5.9102 5.9102
H8 2.1111 1.0942 2.1947 2.7826 2.8390 3.0967 2.4589 3.1275 3.8634 2.1209 3.5825 3.5825
H9 2.6866 2.1717 1.0963 2.1073 3.5397 2.4938 3.7756 3.1275 2.3857 3.8437 4.1665 4.1665
H10 4.5918 3.4844 2.1058 1.0958 2.2148 4.7510 5.5774 3.8634 2.3857 3.1303 2.5682 2.5682
H11 4.0880 2.7794 2.7606 2.1893 1.0997 4.9048 4.5774 2.1209 3.8437 3.1303 1.7866 1.7866
H12 5.2389 3.9143 3.2898 2.1687 1.1060 5.8481 5.9102 3.5825 4.1665 2.5682 1.7866 1.7776
H13 5.2389 3.9143 3.2898 2.1687 1.1060 5.8481 5.9102 3.5825 4.1665 2.5682 1.7866 1.7776
Maximum atom distance is 5.9102Å between atoms H7 and H12.
picture of 1,3-Pentadiene, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.781 C2 C3 C4 126.811
C3 C4 C5 127.229
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.936 C2 C1 H6 121.485
C2 C1 H7 121.930 C2 C3 H9 115.138
C3 C2 H8 117.282 C3 C4 H10 117.954
C4 C3 H9 118.051 C4 C5 H11 112.464
C4 C5 H12 110.428 C4 C5 H13 110.428
C5 C4 H10 114.817 H6 C1 H7 116.585
H11 C5 H12 108.189 H11 C5 H13 108.189
H12 C5 H13 106.949

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